hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate

C59H38O2 — CID 130438655

IUPAChexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate
SMILESCCCCCCOC(=O)CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c9c(cc%10cc%11c%12c%13c(cc%14c%15c(c%16c3c5c3c%16c(c%15%13)c5c%12c%10c9c5c3c68)C21C%14)C%11)C7)C4
InChIInChI=1S/C59H38O2/c1-2-3-4-8-14-61-34(60)12-9-13-58(32-10-6-5-7-11-32)57-33-22-30-20-27-16-24-15-25-17-28-18-26-19-29-21-31-23-59(57,58)56-42(31)47-39(29)37(26)46-41(28)45-36(25)35(24)44-38(27)40(30)48-43(33)55(56)54-52(47)51(46)50(45)49(44)53(48)54/h5-7,10-11,16-18,21-22,57H,2-4,8-9,12-15,19-20,23H2,1H3
InChIKeyPTJPYJYSYJJFAC-UHFFFAOYSA-N
MW778.95 g/mol
LogP14.29
Rot. Bonds10

About hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate

hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate (PubChem CID 130438655) has the molecular formula C59H38O2 and a molecular weight of 778.95 g/mol. Its IUPAC name is hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate.

Molecular Properties

Compound Namehexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate
PubChem CID130438655
Molecular FormulaC59H38O2
Molecular Weight778.95 g/mol
Exact Mass778.29
IUPAC Namehexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate
SMILESCCCCCCOC(=O)CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c9c(cc%10cc%11c%12c%13c(cc%14c%15c(c%16c3c5c3c%16c(c%15%13)c5c%12c%10c9c5c3c68)C21C%14)C%11)C7)C4
InChIInChI=1S/C59H38O2/c1-2-3-4-8-14-61-34(60)12-9-13-58(32-10-6-5-7-11-32)57-33-22-30-20-27-16-24-15-25-17-28-18-26-19-29-21-31-23-59(57,58)56-42(31)47-39(29)37(26)46-41(28)45-36(25)35(24)44-38(27)40(30)48-43(33)55(56)54-52(47)51(46)50(45)49(44)53(48)54/h5-7,10-11,16-18,21-22,57H,2-4,8-9,12-15,19-20,23H2,1H3
InChIKeyPTJPYJYSYJJFAC-UHFFFAOYSA-N
XLogP14.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate with MolForge

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Related Compounds

octyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate
CID 72698613
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
decyl 5-phenylpentanoate
CID 91723581
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
butyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl)butanoate;6-methyl-6-phenylheptan-2-one
CID 123333092
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate?
The IUPAC name of hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate (CID 130438655) is hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate.
What is the SMILES notation for hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate?
The canonical SMILES for hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate is CCCCCCOC(=O)CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c9c(cc%10cc%11c%12c%13c(cc%14c%15c(c%16c3c5c3c%16c(c%15%13)c5c%12c%10c9c5c3c68)C21C%14)C%11)C7)C4.
What is the InChIKey of hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate?
The InChIKey is PTJPYJYSYJJFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38O2/c1-2-3-4-8-14-61-34(60)12-9-13-58(32-10-6-5-7-11-32)57-33-22-30-20-27-16-24-15-25-17-28-18-26-19-29-21-31-23-59(57,58)56-42(31)47-39(29)37(26)46-41(28)45-36(25)35(24)44-38(27)40(30)48-43(33)55(56)54-52(47)51(46)50(45)49(44)53(48)54/h5-7,10-11,16-18,21-22,57H,2-4,8-9,12-15,19-20,23H2,1H3.
What are the key properties of hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate?
hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate has a molecular weight of 778.95 g/mol, XLogP of 14.29, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(36-phenyl-36-octadecacyclo[22.18.1.02,22.03,41.04,20.05,39.06,37.07,19.08,34.09,18.010,32.011,30.012,17.013,28.014,26.015,23.016,21.035,37]tritetraconta-1(43),2,4(20),5(39),6,8(34),9,11(30),12,14(26),15(23),16,18,21,24,28,32,40-octadecaenyl)butanoate is sourced from PubChem (CID 130438655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).