1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene

C31H52O — CID 54140175

IUPAC1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCCCCCC1CCC(C2CCC(CCc3ccc(OCCCC)cc3)CC2)CC1
InChIInChI=1S/C31H52O/c1-3-5-7-8-9-10-26-13-19-29(20-14-26)30-21-15-27(16-22-30)11-12-28-17-23-31(24-18-28)32-25-6-4-2/h17-18,23-24,26-27,29-30H,3-16,19-22,25H2,1-2H3
InChIKeyOANNAPVQIFKGBV-UHFFFAOYSA-N
MW440.76 g/mol
LogP9.77
Rot. Bonds14

About 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene

1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 54140175) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID54140175
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCCCCCC1CCC(C2CCC(CCc3ccc(OCCCC)cc3)CC2)CC1
InChIInChI=1S/C31H52O/c1-3-5-7-8-9-10-26-13-19-29(20-14-26)30-21-15-27(16-22-30)11-12-28-17-23-31(24-18-28)32-25-6-4-2/h17-18,23-24,26-27,29-30H,3-16,19-22,25H2,1-2H3
InChIKeyOANNAPVQIFKGBV-UHFFFAOYSA-N
XLogP9.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 59.77
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-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-[2-(4-heptylcyclohexyl)ethyl]-4-prop-2-enoxybenzene
CID 70371997
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-[2-(4-ethylcyclohexyl)ethyl]-4-[3-(4-ethylcyclohexyl)propoxy]benzene
CID 19739072
1-[2-(4-methylcyclohexyl)ethyl]-4-[3-(4-methylcyclohexyl)propoxy]benzene
CID 19739243
1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 142023816
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene (CID 54140175) is 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene is CCCCCCCC1CCC(C2CCC(CCc3ccc(OCCCC)cc3)CC2)CC1.
What is the InChIKey of 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is OANNAPVQIFKGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O/c1-3-5-7-8-9-10-26-13-19-29(20-14-26)30-21-15-27(16-22-30)11-12-28-17-23-31(24-18-28)32-25-6-4-2/h17-18,23-24,26-27,29-30H,3-16,19-22,25H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 440.76 g/mol, XLogP of 9.77, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 54140175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).