1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane

C21H36 — CID 145066119

IUPAC1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane
SMILESCC(C)=C/C=C(\C)C1CCC(CC2CCC(C)CC2)CC1
InChIInChI=1S/C21H36/c1-16(2)5-8-18(4)21-13-11-20(12-14-21)15-19-9-6-17(3)7-10-19/h5,8,17,19-21H,6-7,9-15H2,1-4H3/b18-8+
InChIKeyBGUWJWBXHMMRSE-QGMBQPNBSA-N
MW288.52 g/mol
LogP6.92
Rot. Bonds4

About 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane

1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane (PubChem CID 145066119) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane
PubChem CID145066119
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane
SMILESCC(C)=C/C=C(\C)C1CCC(CC2CCC(C)CC2)CC1
InChIInChI=1S/C21H36/c1-16(2)5-8-18(4)21-13-11-20(12-14-21)15-19-9-6-17(3)7-10-19/h5,8,17,19-21H,6-7,9-15H2,1-4H3/b18-8+
InChIKeyBGUWJWBXHMMRSE-QGMBQPNBSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane with MolForge

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Related Compounds

(4-methylcyclohexyl)-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methanethione
CID 59938766
methane;1-methyl-4-[[4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexane
CID 161317011
methane;1-methyl-4-[[4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexane
CID 158911211
ethane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane
CID 143714212
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methylcyclohexane
CID 143379615
1-methyl-4-[(Z)-4-(4-propylcyclohexyl)pent-3-enyl]cyclohexane
CID 173321092
2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetic acid
CID 20710011
2-[4-[[4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]ethanol
CID 59931224
1-[(4-ethylcyclohexyl)methyl]-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexane;methane
CID 160789108
1-(2,2-difluoroethenyl)-4-[(4-methylcyclohexyl)methyl]cyclohexane
CID 138493538
(4-methylcyclohexyl)-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]methanone
CID 59938817
4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carbaldehyde
CID 88960002

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane?
The IUPAC name of 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane (CID 145066119) is 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane is CC(C)=C/C=C(\C)C1CCC(CC2CCC(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane?
The InChIKey is BGUWJWBXHMMRSE-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H36/c1-16(2)5-8-18(4)21-13-11-20(12-14-21)15-19-9-6-17(3)7-10-19/h5,8,17,19-21H,6-7,9-15H2,1-4H3/b18-8+.
What are the key properties of 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane?
1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane has a molecular weight of 288.52 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexyl]methyl]cyclohexane is sourced from PubChem (CID 145066119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).