4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C39H56O2 — CID 172690143

IUPAC4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)CC1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C39H56O2/c1-28(17-13-19-30(3)21-22-36-32(5)24-34(40)26-38(36,7)8)15-11-12-16-29(2)18-14-20-31(4)23-37-33(6)25-35(41)27-39(37,9)10/h11-22,34-35,40-41H,23-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,28-15+,29-16+,30-19+,31-20?
InChIKeyBOMMYOXQLFDQOE-JBGDUXDTSA-N
MW556.88 g/mol
LogP10.38
Rot. Bonds10

About 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 172690143) has the molecular formula C39H56O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID172690143
Molecular FormulaC39H56O2
Molecular Weight556.88 g/mol
Exact Mass556.43
IUPAC Name4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)CC1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C39H56O2/c1-28(17-13-19-30(3)21-22-36-32(5)24-34(40)26-38(36,7)8)15-11-12-16-29(2)18-14-20-31(4)23-37-33(6)25-35(41)27-39(37,9)10/h11-22,34-35,40-41H,23-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,28-15+,29-16+,30-19+,31-20?
InChIKeyBOMMYOXQLFDQOE-JBGDUXDTSA-N
XLogP10.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Related Compounds

(1R)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 21159705
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 131751907
4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 155908461
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19Z,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101480823
ethene;4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 157488315
(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 163067520
13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 72745545
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 58776156
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 163007083
(2E,4E,6E,8Z)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 124934186
(1R)-4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 122174101
4-(24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 73229462

Frequently Asked Questions

What is the IUPAC name of 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 172690143) is 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)CC1=C(C)CC(O)CC1(C)C.
What is the InChIKey of 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is BOMMYOXQLFDQOE-JBGDUXDTSA-N. The full InChI is InChI=1S/C39H56O2/c1-28(17-13-19-30(3)21-22-36-32(5)24-34(40)26-38(36,7)8)15-11-12-16-29(2)18-14-20-31(4)23-37-33(6)25-35(41)27-39(37,9)10/h11-22,34-35,40-41H,23-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,28-15+,29-16+,30-19+,31-20?.
What are the key properties of 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 556.88 g/mol, XLogP of 10.38, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 172690143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).