Question 1

What is the IUPAC name of dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone?

Accepted Answer

The IUPAC name of dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone (CID 140812366) is dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone.

Question 2

What is the SMILES notation for dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone?

Accepted Answer

The canonical SMILES for dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone is CC(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(C)=O.

Question 3

What is the InChIKey of dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone?

Accepted Answer

The InChIKey is SDKULOGZXDGPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C302H406O100/c1-203(303)103-3-5-105-205(305)207(307)107-7-9-109-209(309)211(311)111-11-13-113-213(313)215(315)115-15-17-117-217(317)219(319)119-19-21-121-221(321)223(323)123-23-25-125-225(325)227(327)127-27-29-129-229(329)231(331)131-31-33-133-233(333)235(335)135-35-37-137-237(337)239(339)139-39-41-141-241(341)243(343)143-43-45-145-245(345)247(347)147-47-49-149-249(349)251(351)151-51-53-153-253(353)255(355)155-55-57-157-257(357)259(359)159-59-61-161-261(361)263(363)163-63-65-165-265(365)267(367)167-67-69-169-269(369)271(371)171-71-73-173-273(373)275(375)175-75-77-177-277(377)279(379)179-79-81-181-281(381)283(383)183-83-85-185-285(385)287(387)187-87-89-189-289(389)291(391)191-91-93-193-293(393)295(395)195-95-97-197-297(397)299(399)199-99-101-201-301(401)302(402)202-102-100-200-300(400)298(398)198-98-96-196-296(396)294(394)194-94-92-192-292(392)290(390)190-90-88-188-288(388)286(386)186-86-84-184-284(384)282(382)182-82-80-180-280(380)278(378)178-78-76-176-276(376)274(374)174-74-72-172-272(372)270(370)170-70-68-168-268(368)266(366)166-66-64-164-264(364)262(362)162-62-60-160-260(360)258(358)158-58-56-156-256(356)254(354)154-54-52-152-252(352)250(350)150-50-48-148-248(348)246(346)146-46-44-144-244(344)242(342)142-42-40-140-240(340)238(338)138-38-36-136-236(336)234(334)134-34-32-132-232(332)230(330)130-30-28-128-228(328)226(326)126-26-24-124-224(324)222(322)122-22-20-120-220(320)218(318)118-18-16-116-216(316)214(314)114-14-12-112-212(312)210(310)110-10-8-108-208(308)206(306)106-6-4-104-204(2)304/h3-202H2,1-2H3.

Question 4

What are the key properties of dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone?

Accepted Answer

dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone has a molecular weight of 5636.47 g/mol, XLogP of 35.96, 299 rotatable bonds, 0 hydrogen bond donors, and 100 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone is sourced from PubChem (CID 140812366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	5636.47
LogP ≤ 5	35.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	100

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
PubChem CID	140812366
Molecular Formula	C302H406O100
Molecular Weight	5636.47 g/mol
Exact Mass	5632.67
IUPAC Name	dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
SMILES	CC(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(=O)C(=O)CCCCC(C)=O
InChI	InChI=1S/C302H406O100/c1-203(303)103-3-5-105-205(305)207(307)107-7-9-109-209(309)211(311)111-11-13-113-213(313)215(315)115-15-17-117-217(317)219(319)119-19-21-121-221(321)223(323)123-23-25-125-225(325)227(327)127-27-29-129-229(329)231(331)131-31-33-133-233(333)235(335)135-35-37-137-237(337)239(339)139-39-41-141-241(341)243(343)143-43-45-145-245(345)247(347)147-47-49-149-249(349)251(351)151-51-53-153-253(353)255(355)155-55-57-157-257(357)259(359)159-59-61-161-261(361)263(363)163-63-65-165-265(365)267(367)167-67-69-169-269(369)271(371)171-71-73-173-273(373)275(375)175-75-77-177-277(377)279(379)179-79-81-181-281(381)283(383)183-83-85-185-285(385)287(387)187-87-89-189-289(389)291(391)191-91-93-193-293(393)295(395)195-95-97-197-297(397)299(399)199-99-101-201-301(401)302(402)202-102-100-200-300(400)298(398)198-98-96-196-296(396)294(394)194-94-92-192-292(392)290(390)190-90-88-188-288(388)286(386)186-86-84-184-284(384)282(382)182-82-80-180-280(380)278(378)178-78-76-176-276(376)274(374)174-74-72-172-272(372)270(370)170-70-68-168-268(368)266(366)166-66-64-164-264(364)262(362)162-62-60-160-260(360)258(358)158-58-56-156-256(356)254(354)154-54-52-152-252(352)250(350)150-50-48-148-248(348)246(346)146-46-44-144-244(344)242(342)142-42-40-140-240(340)238(338)138-38-36-136-236(336)234(334)134-34-32-132-232(332)230(330)130-30-28-128-228(328)226(326)126-26-24-124-224(324)222(322)122-22-20-120-220(320)218(318)118-18-16-116-216(316)214(314)114-14-12-112-212(312)210(310)110-10-8-108-208(308)206(306)106-6-4-104-204(2)304/h3-202H2,1-2H3
InChIKey	SDKULOGZXDGPJE-UHFFFAOYSA-N
XLogP	35.96
TPSA	1707.00 Å²
H-Bond Donors
H-Bond Acceptors	100
Rotatable Bonds	299
Heavy Atoms	402
Complexity	—