1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene

C33H52O — CID 22085426

IUPAC1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene
SMILESCC(C)=CCCC1CCC(COc2ccc(CCC3CC=C(CCCC(C)C)CC3)cc2)CC1
InChIInChI=1S/C33H52O/c1-26(2)7-5-9-28-11-13-30(14-12-28)15-16-31-21-23-33(24-22-31)34-25-32-19-17-29(18-20-32)10-6-8-27(3)4/h8,11,21-24,26,29-30,32H,5-7,9-10,12-20,25H2,1-4H3
InChIKeyPAWLYKISUOYFOJ-UHFFFAOYSA-N
MW464.78 g/mol
LogP10.10
Rot. Bonds13

About 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene

1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene (PubChem CID 22085426) has the molecular formula C33H52O and a molecular weight of 464.78 g/mol. Its IUPAC name is 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene.

Molecular Properties

Compound Name1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene
PubChem CID22085426
Molecular FormulaC33H52O
Molecular Weight464.78 g/mol
Exact Mass464.40
IUPAC Name1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene
SMILESCC(C)=CCCC1CCC(COc2ccc(CCC3CC=C(CCCC(C)C)CC3)cc2)CC1
InChIInChI=1S/C33H52O/c1-26(2)7-5-9-28-11-13-30(14-12-28)15-16-31-21-23-33(24-22-31)34-25-32-19-17-29(18-20-32)10-6-8-27(3)4/h8,11,21-24,26,29-30,32H,5-7,9-10,12-20,25H2,1-4H3
InChIKeyPAWLYKISUOYFOJ-UHFFFAOYSA-N
XLogP10.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
CID 19987993
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 159114432
4-(4-methylpent-3-enyl)cyclohexen-1-ol
CID 102261794
1-ethoxy-4-[2-(4-ethylcyclohexen-1-yl)ethyl]benzene
CID 19987971
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 22085471
1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702564
[4-(6-methylheptyl)cyclohexen-1-yl] 4-[2-(4-butylcyclohexen-1-yl)ethyl]benzoate
CID 22085523
1-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19988035
1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988281
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene?
The IUPAC name of 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene (CID 22085426) is 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene.
What is the SMILES notation for 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene?
The canonical SMILES for 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene is CC(C)=CCCC1CCC(COc2ccc(CCC3CC=C(CCCC(C)C)CC3)cc2)CC1.
What is the InChIKey of 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene?
The InChIKey is PAWLYKISUOYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O/c1-26(2)7-5-9-28-11-13-30(14-12-28)15-16-31-21-23-33(24-22-31)34-25-32-19-17-29(18-20-32)10-6-8-27(3)4/h8,11,21-24,26,29-30,32H,5-7,9-10,12-20,25H2,1-4H3.
What are the key properties of 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene?
1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene has a molecular weight of 464.78 g/mol, XLogP of 10.10, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylpent-3-enyl)cyclohexyl]methoxy]-4-[2-[4-(4-methylpentyl)cyclohex-3-en-1-yl]ethyl]benzene is sourced from PubChem (CID 22085426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).