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

C61H52O3 — CID 123333092

IUPACbutyl 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
SMILESCC(=O)CCCC(C)(C)c1ccccc1.CCCCOC(=O)CCCC1(c2ccccc2)C23C=Cc4cc5c6c7c4C21c1c2c4c(cc8ccc9cc(c6c6c9c8c4c6c17)C5)CC2=C3
InChIInChI=1S/C47H32O2.C14H20O/c1-2-3-16-49-31(48)10-7-14-46(30-8-5-4-6-9-30)45-15-13-25-19-28-20-26-17-23-11-12-24-18-27-21-29(22-45)37-36(27)39-33(24)32(23)38-34(26)35(28)41-42(40(38)39)44(37)47(45,46)43(25)41;1-12(15)8-7-11-14(2,3)13-9-5-4-6-10-13/h4-6,8-9,11-13,15,17-19,22H,2-3,7,10,14,16,20-21H2,1H3;4-6,9-10H,7-8,11H2,1-3H3
InChIKeyUTUHXGHPYMYUKF-UHFFFAOYSA-N
MW833.08 g/mol
LogP14.58
Rot. Bonds13

About 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

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 (PubChem CID 123333092) has the molecular formula C61H52O3 and a molecular weight of 833.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl 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
PubChem CID123333092
Molecular FormulaC61H52O3
Molecular Weight833.08 g/mol
Exact Mass832.39
IUPAC Namebutyl 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
SMILESCC(=O)CCCC(C)(C)c1ccccc1.CCCCOC(=O)CCCC1(c2ccccc2)C23C=Cc4cc5c6c7c4C21c1c2c4c(cc8ccc9cc(c6c6c9c8c4c6c17)C5)CC2=C3
InChIInChI=1S/C47H32O2.C14H20O/c1-2-3-16-49-31(48)10-7-14-46(30-8-5-4-6-9-30)45-15-13-25-19-28-20-26-17-23-11-12-24-18-27-21-29(22-45)37-36(27)39-33(24)32(23)38-34(26)35(28)41-42(40(38)39)44(37)47(45,46)43(25)41;1-12(15)8-7-11-14(2,3)13-9-5-4-6-10-13/h4-6,8-9,11-13,15,17-19,22H,2-3,7,10,14,16,20-21H2,1H3;4-6,9-10H,7-8,11H2,1-3H3
InChIKeyUTUHXGHPYMYUKF-UHFFFAOYSA-N
XLogP14.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.08
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 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-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate
CID 130368114
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
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
undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 70465048
hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one
CID 161010051
butyl 10-oxoundecanoate
CID 123682866
3-(3-tert-butylphenyl)propyl pentanoate
CID 118040230
hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 19854084
6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 148726811
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
(1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate
CID 91554175
methyl 4-(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 140808644

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCCC(C)(C)c1ccccc1.CCCCOC(=O)CCCC1(c2ccccc2)C23C=Cc4cc5c6c7c4C21c1c2c4c(cc8ccc9cc(c6c6c9c8c4c6c17)C5)CC2=C3.
What is the InChIKey of 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?
The InChIKey is UTUHXGHPYMYUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32O2.C14H20O/c1-2-3-16-49-31(48)10-7-14-46(30-8-5-4-6-9-30)45-15-13-25-19-28-20-26-17-23-11-12-24-18-27-21-29(22-45)37-36(27)39-33(24)32(23)38-34(26)35(28)41-42(40(38)39)44(37)47(45,46)43(25)41;1-12(15)8-7-11-14(2,3)13-9-5-4-6-10-13/h4-6,8-9,11-13,15,17-19,22H,2-3,7,10,14,16,20-21H2,1H3;4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 833.08 g/mol, XLogP of 14.58, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123333092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).