3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol

C40H58O2 — CID 88673494

IUPAC3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CC/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCC(O)C2(C)C)C(C)(C)C(O)CC1
InChIInChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h13-22,25-26,37-38,41-42H,11-12,23-24,27-28H2,1-10H3/b17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyHHHFXSOTJVHDPY-ZFUHHRKLSA-N
MW570.90 g/mol
LogP10.77
Rot. Bonds11

About 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol

3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol (PubChem CID 88673494) has the molecular formula C40H58O2 and a molecular weight of 570.90 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
PubChem CID88673494
Molecular FormulaC40H58O2
Molecular Weight570.90 g/mol
Exact Mass570.44
IUPAC Name3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CC/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCC(O)C2(C)C)C(C)(C)C(O)CC1
InChIInChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h13-22,25-26,37-38,41-42H,11-12,23-24,27-28H2,1-10H3/b17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyHHHFXSOTJVHDPY-ZFUHHRKLSA-N
XLogP10.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol with MolForge

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Related Compounds

(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6506621
(E)-4-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 87443475
2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol
CID 162942955
1,3,3-trimethyl-2-[(1E,3E,5Z,7E,9E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,15,17-octaenyl]cyclohexene
CID 155926577
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,3,5-trimethylcyclohex-4-ene-1,2-diol
CID 87443249
(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
CID 70560844
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]azanium
CID 101457103
(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
1,3,3-trimethyl-2-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaenyl]cyclohexa-1,4-diene
CID 138403166
2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 170602364

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol (CID 88673494) is 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CC/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCC(O)C2(C)C)C(C)(C)C(O)CC1.
What is the InChIKey of 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The InChIKey is HHHFXSOTJVHDPY-ZFUHHRKLSA-N. The full InChI is InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h13-22,25-26,37-38,41-42H,11-12,23-24,27-28H2,1-10H3/b17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+.
What are the key properties of 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol has a molecular weight of 570.90 g/mol, XLogP of 10.77, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 88673494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).