(1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol

C40H64O — CID 171662171

IUPAC(1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)C/C=C/C(C)/C=C/C=C/C(C)CCCC(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H64O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-13,16-18,23-26,30-33,36,41H,14-15,19-22,27-29H2,1-10H3/b16-11+,17-12+,18-13+,25-23+,26-24+/t30?,31?,32?,33?,36-/m1/s1
InChIKeySCGNNBXVEMDLGL-COAWVHEXSA-N
MW560.95 g/mol
LogP11.90
Rot. Bonds14

About (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol

(1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol (PubChem CID 171662171) has the molecular formula C40H64O and a molecular weight of 560.95 g/mol. Its IUPAC name is (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol
PubChem CID171662171
Molecular FormulaC40H64O
Molecular Weight560.95 g/mol
Exact Mass560.50
IUPAC Name(1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)C/C=C/C(C)/C=C/C=C/C(C)CCCC(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H64O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-13,16-18,23-26,30-33,36,41H,14-15,19-22,27-29H2,1-10H3/b16-11+,17-12+,18-13+,25-23+,26-24+/t30?,31?,32?,33?,36-/m1/s1
InChIKeySCGNNBXVEMDLGL-COAWVHEXSA-N
XLogP11.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.95
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol with MolForge

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Related Compounds

(1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 167530375
(1R)-4-[(1E,3R,7S,12S,16R,17E)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,17-dienyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 172991151
(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
1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene
CID 155920491
1,3,3-trimethyl-2-[(1E,7E,9E,11Z,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene
CID 162639675
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile
CID 129412182
(1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 42627189
1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene
CID 162639672
4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 150174318
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
ethane;3,5,5-trimethyl-4-[(E)-prop-1-enyl]cyclohex-3-en-1-ol
CID 144746862

Frequently Asked Questions

What is the IUPAC name of (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol?
The IUPAC name of (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol (CID 171662171) is (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol?
The canonical SMILES for (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol is CC1=C(/C=C/C(C)C/C=C/C(C)/C=C/C=C/C(C)CCCC(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1.
What is the InChIKey of (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol?
The InChIKey is SCGNNBXVEMDLGL-COAWVHEXSA-N. The full InChI is InChI=1S/C40H64O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-13,16-18,23-26,30-33,36,41H,14-15,19-22,27-29H2,1-10H3/b16-11+,17-12+,18-13+,25-23+,26-24+/t30?,31?,32?,33?,36-/m1/s1.
What are the key properties of (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol?
(1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol has a molecular weight of 560.95 g/mol, XLogP of 11.90, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 171662171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).