1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene

C25H40O — CID 139724432

IUPAC1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(CC2CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C25H40O/c1-3-4-5-6-20-7-9-21(10-8-20)19-22-11-13-23(14-12-22)24-15-17-25(26-2)18-16-24/h15-18,20-23H,3-14,19H2,1-2H3
InChIKeyKKTMCMXCHZSINT-UHFFFAOYSA-N
MW356.59 g/mol
LogP7.75
Rot. Bonds8

About 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene

1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene (PubChem CID 139724432) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
PubChem CID139724432
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(CC2CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C25H40O/c1-3-4-5-6-20-7-9-21(10-8-20)19-22-11-13-23(14-12-22)24-15-17-25(26-2)18-16-24/h15-18,20-23H,3-14,19H2,1-2H3
InChIKeyKKTMCMXCHZSINT-UHFFFAOYSA-N
XLogP7.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
1-(4-heptylcyclohexyl)-4-methoxybenzene;2-(hydroxymethyl)prop-2-enal
CID 142282298
1-ethyl-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724446
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-hexyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384918
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 3884067

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene?
The IUPAC name of 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene (CID 139724432) is 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene.
What is the SMILES notation for 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene?
The canonical SMILES for 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene is CCCCCC1CCC(CC2CCC(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene?
The InChIKey is KKTMCMXCHZSINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O/c1-3-4-5-6-20-7-9-21(10-8-20)19-22-11-13-23(14-12-22)24-15-17-25(26-2)18-16-24/h15-18,20-23H,3-14,19H2,1-2H3.
What are the key properties of 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene?
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene has a molecular weight of 356.59 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene is sourced from PubChem (CID 139724432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).