5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol

C29H48O — CID 123873101

IUPAC5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1CCC(=CC=C2CCCC3(C)C(C(C)CCCC(C)(C)C)CCC23C)CC1O
InChIInChI=1S/C29H48O/c1-21(10-8-17-27(3,4)5)25-16-19-28(6)24(11-9-18-29(25,28)7)15-14-23-13-12-22(2)26(30)20-23/h14-15,21,25-26,30H,2,8-13,16-20H2,1,3-7H3
InChIKeyZOLULZZNDFSZBB-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.40
Rot. Bonds5

About 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol

5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (PubChem CID 123873101) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
PubChem CID123873101
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1CCC(=CC=C2CCCC3(C)C(C(C)CCCC(C)(C)C)CCC23C)CC1O
InChIInChI=1S/C29H48O/c1-21(10-8-17-27(3,4)5)25-16-19-28(6)24(11-9-18-29(25,28)7)15-14-23-13-12-22(2)26(30)20-23/h14-15,21,25-26,30H,2,8-13,16-20H2,1,3-7H3
InChIKeyZOLULZZNDFSZBB-UHFFFAOYSA-N
XLogP8.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
CID 123648458
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 166640076
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 143234296
(1R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 143861520
(5Z)-5-[(2E)-2-[1-(5,5-difluoro-6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 145194531
(4E)-1-(6,6-dimethylheptan-2-yl)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 21337516
(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59099443
(1R,5Z)-5-[(2E)-2-[(7aR)-1-[(Z,2S)-6-ethyldec-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142089611
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 98044057
trans-(1R,3R)-5-[2-[(7aR)-1-(6-hydroxy-6-methyloctan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91403967
(1R,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol;ethane
CID 144512910

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The IUPAC name of 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (CID 123873101) is 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The canonical SMILES for 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is C=C1CCC(=CC=C2CCCC3(C)C(C(C)CCCC(C)(C)C)CCC23C)CC1O.
What is the InChIKey of 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The InChIKey is ZOLULZZNDFSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O/c1-21(10-8-17-27(3,4)5)25-16-19-28(6)24(11-9-18-29(25,28)7)15-14-23-13-12-22(2)26(30)20-23/h14-15,21,25-26,30H,2,8-13,16-20H2,1,3-7H3.
What are the key properties of 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol has a molecular weight of 412.70 g/mol, XLogP of 8.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 123873101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).