(4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

C31H48 — CID 153370570

IUPAC(4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC(C)(C(=C)C)CC/C1=C\C=C1/CCCC2(C)C(C/C=C/C(C)C(C)C)CCC12
InChIInChI=1S/C31H48/c1-22(2)24(5)11-9-13-28-16-17-29-27(12-10-19-31(28,29)8)15-14-26-18-20-30(7,23(3)4)21-25(26)6/h9,11,14-15,22,24,28-29H,3,6,10,12-13,16-21H2,1-2,4-5,7-8H3/b11-9+,26-14+,27-15+
InChIKeyXPXKXXQIUGHYAY-QUUTXRRDSA-N
MW420.73 g/mol
LogP9.62
Rot. Bonds6

About (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

(4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 153370570) has the molecular formula C31H48 and a molecular weight of 420.73 g/mol. Its IUPAC name is (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID153370570
Molecular FormulaC31H48
Molecular Weight420.73 g/mol
Exact Mass420.38
IUPAC Name(4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC(C)(C(=C)C)CC/C1=C\C=C1/CCCC2(C)C(C/C=C/C(C)C(C)C)CCC12
InChIInChI=1S/C31H48/c1-22(2)24(5)11-9-13-28-16-17-29-27(12-10-19-31(28,29)8)15-14-26-18-20-30(7,23(3)4)21-25(26)6/h9,11,14-15,22,24,28-29H,3,6,10,12-13,16-21H2,1-2,4-5,7-8H3/b11-9+,26-14+,27-15+
InChIKeyXPXKXXQIUGHYAY-QUUTXRRDSA-N
XLogP9.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene with MolForge

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Related Compounds

(4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647718
(4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane
CID 142019823
(4E,7aR)-1-ethyl-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647453
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135235382
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 144680786
1-[(1S,3E)-3-[(2E)-2-[(1R)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]ethanone
CID 153370594
1-[(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]ethanone
CID 153370566
6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhex-3-yn-2-ol
CID 143226984
[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate
CID 10194959
1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine
CID 170045186
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 124871811
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6540731

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 153370570) is (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CC(C)(C(=C)C)CC/C1=C\C=C1/CCCC2(C)C(C/C=C/C(C)C(C)C)CCC12.
What is the InChIKey of (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is XPXKXXQIUGHYAY-QUUTXRRDSA-N. The full InChI is InChI=1S/C31H48/c1-22(2)24(5)11-9-13-28-16-17-29-27(12-10-19-31(28,29)8)15-14-26-18-20-30(7,23(3)4)21-25(26)6/h9,11,14-15,22,24,28-29H,3,6,10,12-13,16-21H2,1-2,4-5,7-8H3/b11-9+,26-14+,27-15+.
What are the key properties of (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
(4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 420.73 g/mol, XLogP of 9.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[(E)-4,5-dimethylhex-2-enyl]-7a-methyl-4-[(2E)-2-(4-methyl-2-methylidene-4-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 153370570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).