1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

C31H50 — CID 91000201

IUPAC1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC(C)CC(=CC=C2CCCC3(C)C(C(=C)CCCC(C)(C)C)CCC23)CC1C
InChIInChI=1S/C31H50/c1-22-19-24(3)25(4)21-26(20-22)13-14-27-12-10-18-31(8)28(15-16-29(27)31)23(2)11-9-17-30(5,6)7/h13-14,22,25,28-29H,2-3,9-12,15-21H2,1,4-8H3
InChIKeyYIHBYXQFKLJDTP-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.84
Rot. Bonds5

About 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 91000201) has the molecular formula C31H50 and a molecular weight of 422.74 g/mol. Its IUPAC name is 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID91000201
Molecular FormulaC31H50
Molecular Weight422.74 g/mol
Exact Mass422.39
IUPAC Name1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC(C)CC(=CC=C2CCCC3(C)C(C(=C)CCCC(C)(C)C)CCC23)CC1C
InChIInChI=1S/C31H50/c1-22-19-24(3)25(4)21-26(20-22)13-14-27-12-10-18-31(8)28(15-16-29(27)31)23(2)11-9-17-30(5,6)7/h13-14,22,25,28-29H,2-3,9-12,15-21H2,1,4-8H3
InChIKeyYIHBYXQFKLJDTP-UHFFFAOYSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91376892
trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 143925045
(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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 140546100
trans-(1R,3R,5E)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R,3R)-3,6,6-trimethylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
CID 130348682
1,7a-dimethyl-4-[2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 123864823
cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol
CID 88928379
(4E)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 20751368
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[3-(4-hydroxy-4-methylpentoxy)prop-1-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57193578
trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
CID 130348592
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

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene (CID 91000201) is 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CC(C)CC(=CC=C2CCCC3(C)C(C(=C)CCCC(C)(C)C)CCC23)CC1C.
What is the InChIKey of 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is YIHBYXQFKLJDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50/c1-22-19-24(3)25(4)21-26(20-22)13-14-27-12-10-18-31(8)28(15-16-29(27)31)23(2)11-9-17-30(5,6)7/h13-14,22,25,28-29H,2-3,9-12,15-21H2,1,4-8H3.
What are the key properties of 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene?
1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 422.74 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethylhept-1-en-2-yl)-4-[2-(3,6-dimethyl-4-methylidenecycloheptylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 91000201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).