(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

C27H44 — CID 144680786

IUPAC(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCCCC/C1=C/C=C1\CCCC2(C)C(CCCCC(C)C)CCC12
InChIInChI=1S/C27H44/c1-21(2)11-8-9-15-25-18-19-26-24(14-10-20-27(25,26)4)17-16-23-13-7-5-6-12-22(23)3/h16-17,21,25-26H,3,5-15,18-20H2,1-2,4H3/b23-16-,24-17+
InChIKeyCIWQIOHOLPZLJO-JVBWRSBESA-N
MW368.65 g/mol
LogP8.79
Rot. Bonds6

About (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 144680786) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID144680786
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCCCC/C1=C/C=C1\CCCC2(C)C(CCCCC(C)C)CCC12
InChIInChI=1S/C27H44/c1-21(2)11-8-9-15-25-18-19-26-24(14-10-20-27(25,26)4)17-16-23-13-7-5-6-12-22(23)3/h16-17,21,25-26H,3,5-15,18-20H2,1-2,4H3/b23-16-,24-17+
InChIKeyCIWQIOHOLPZLJO-JVBWRSBESA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(4-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 153370565
(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
(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 24779628
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine
CID 153370598
(4E,7aR)-1-ethyl-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647453
(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;molecular hydrogen
CID 153373254
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
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
(6R)-6-[(4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-ol
CID 143290297
5-[7a-methyl-4-[2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoic acid
CID 123692044
(7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene
CID 143286925

Frequently Asked Questions

What is the IUPAC name of (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 144680786) is (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CCCCC/C1=C/C=C1\CCCC2(C)C(CCCCC(C)C)CCC12.
What is the InChIKey of (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is CIWQIOHOLPZLJO-JVBWRSBESA-N. The full InChI is InChI=1S/C27H44/c1-21(2)11-8-9-15-25-18-19-26-24(14-10-20-27(25,26)4)17-16-23-13-7-5-6-12-22(23)3/h16-17,21,25-26H,3,5-15,18-20H2,1-2,4H3/b23-16-,24-17+.
What are the key properties of (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 368.65 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 144680786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).