(7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene

C25H40 — CID 143286925

IUPAC(7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene
SMILESC=C1CCCC/C1=C/C=C1\CCCC2C(CCCCC(C)C)CCC12
InChIInChI=1S/C25H40/c1-19(2)9-4-6-12-22-17-18-25-23(13-8-14-24(22)25)16-15-21-11-7-5-10-20(21)3/h15-16,19,22,24-25H,3-14,17-18H2,1-2H3/b21-15-,23-16+
InChIKeyXAGLBYRTAOUYSZ-OZCMVHISSA-N
MW340.60 g/mol
LogP8.01
Rot. Bonds6

About (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene

(7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene (PubChem CID 143286925) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene.

Molecular Properties

Compound Name(7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene
PubChem CID143286925
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene
SMILESC=C1CCCC/C1=C/C=C1\CCCC2C(CCCCC(C)C)CCC12
InChIInChI=1S/C25H40/c1-19(2)9-4-6-12-22-17-18-25-23(13-8-14-24(22)25)16-15-21-11-7-5-10-20(21)3/h15-16,19,22,24-25H,3-14,17-18H2,1-2H3/b21-15-,23-16+
InChIKeyXAGLBYRTAOUYSZ-OZCMVHISSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 58.01
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-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 144680786
(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
(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
trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 59264415
(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
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 170694557
(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
(1E)-1-(3-methylbutylidene)-2-methylidenecyclohexane
CID 134843353
(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
trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59925759
(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

Frequently Asked Questions

What is the IUPAC name of (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene?
The IUPAC name of (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene (CID 143286925) is (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene.
What is the SMILES notation for (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene?
The canonical SMILES for (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene is C=C1CCCC/C1=C/C=C1\CCCC2C(CCCCC(C)C)CCC12.
What is the InChIKey of (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene?
The InChIKey is XAGLBYRTAOUYSZ-OZCMVHISSA-N. The full InChI is InChI=1S/C25H40/c1-19(2)9-4-6-12-22-17-18-25-23(13-8-14-24(22)25)16-15-21-11-7-5-10-20(21)3/h15-16,19,22,24-25H,3-14,17-18H2,1-2H3/b21-15-,23-16+.
What are the key properties of (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene?
(7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene has a molecular weight of 340.60 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(5-methylhexyl)-7-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-1,2,3,3a,4,5,6,7a-octahydroindene is sourced from PubChem (CID 143286925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).