(4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane

C37H68 — CID 177352709

IUPAC(4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane
SMILESC.C=C1CCC(C)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C.CC.CCCCC
InChIInChI=1S/C29H46.C5H12.C2H6.CH4/c1-20(2)22(4)12-13-24(6)27-16-17-28-25(9-8-18-29(27,28)7)14-15-26-19-21(3)10-11-23(26)5;1-3-5-4-2;1-2;/h12-15,20-22,24,27-28H,5,8-11,16-19H2,1-4,6-7H3;3-5H2,1-2H3;1-2H3;1H4/b13-12+,25-14+,26-15-;;;
InChIKeyJFXBSTWWYQQUNU-NUTKSZJKSA-N
MW512.95 g/mol
LogP12.77
Rot. Bonds7

About (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane

(4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane (PubChem CID 177352709) has the molecular formula C37H68 and a molecular weight of 512.95 g/mol. Its IUPAC name is (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane.

Molecular Properties

Compound Name(4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane
PubChem CID177352709
Molecular FormulaC37H68
Molecular Weight512.95 g/mol
Exact Mass512.53
IUPAC Name(4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane
SMILESC.C=C1CCC(C)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C.CC.CCCCC
InChIInChI=1S/C29H46.C5H12.C2H6.CH4/c1-20(2)22(4)12-13-24(6)27-16-17-28-25(9-8-18-29(27,28)7)14-15-26-19-21(3)10-11-23(26)5;1-3-5-4-2;1-2;/h12-15,20-22,24,27-28H,5,8-11,16-19H2,1-4,6-7H3;3-5H2,1-2H3;1-2H3;1H4/b13-12+,25-14+,26-15-;;;
InChIKeyJFXBSTWWYQQUNU-NUTKSZJKSA-N
XLogP12.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane with MolForge

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Related Compounds

(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-methylidenecyclohexan-1-ol
CID 86280331
(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
(1S,3Z)-3-[(2E)-2-[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 59753066
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
(1R,3aS,4E,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(2Z)-2-[(5S)-5-hydroperoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 163080775
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
(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
CID 122493185
[(1S,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-methylidenecyclohexyl] acetate
CID 58687215
[(3E)-3-[(2Z)-2-[(1R,3aS,7aR)-1-[(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]oxy-tert-butyl-dimethylsilane
CID 166639121
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90820058
(1R,4E,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-4-[(2E)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 176858105

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane?
The IUPAC name of (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane (CID 177352709) is (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane.
What is the SMILES notation for (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane?
The canonical SMILES for (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane is C.C=C1CCC(C)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C.CC.CCCCC.
What is the InChIKey of (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane?
The InChIKey is JFXBSTWWYQQUNU-NUTKSZJKSA-N. The full InChI is InChI=1S/C29H46.C5H12.C2H6.CH4/c1-20(2)22(4)12-13-24(6)27-16-17-28-25(9-8-18-29(27,28)7)14-15-26-19-21(3)10-11-23(26)5;1-3-5-4-2;1-2;/h12-15,20-22,24,27-28H,5,8-11,16-19H2,1-4,6-7H3;3-5H2,1-2H3;1-2H3;1H4/b13-12+,25-14+,26-15-;;;.
What are the key properties of (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane?
(4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane has a molecular weight of 512.95 g/mol, XLogP of 12.77, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane is sourced from PubChem (CID 177352709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).