1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene

C32H52O2 — CID 118048632

IUPAC1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene
SMILESCCC(C)c1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OCC2CCCCC2)cc1
InChIInChI=1S/C32H52O2/c1-3-25(2)27-19-21-30(22-20-27)34-32(33-24-26-13-7-4-8-14-26)23-31(28-15-9-5-10-16-28)29-17-11-6-12-18-29/h19-22,25-26,28-29,31-32H,3-18,23-24H2,1-2H3
InChIKeyPBTWKBARHBFXBH-UHFFFAOYSA-N
MW468.77 g/mol
LogP9.67
Rot. Bonds11

About 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene

1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene (PubChem CID 118048632) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene
PubChem CID118048632
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene
SMILESCCC(C)c1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OCC2CCCCC2)cc1
InChIInChI=1S/C32H52O2/c1-3-25(2)27-19-21-30(22-20-27)34-32(33-24-26-13-7-4-8-14-26)23-31(28-15-9-5-10-16-28)29-17-11-6-12-18-29/h19-22,25-26,28-29,31-32H,3-18,23-24H2,1-2H3
InChIKeyPBTWKBARHBFXBH-UHFFFAOYSA-N
XLogP9.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123388037
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
1-(1-cyclohexylethoxy)-4-pentan-3-ylbenzene
CID 176831557
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene
CID 170202704
1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene
CID 118048609
[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane
CID 65023335
1-methoxypropoxymethylcyclohexane
CID 20748230
1-(2-cyclohexyl-1-ethoxyethoxy)-4-methylbenzene
CID 90367452
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene
CID 114773998
1-butan-2-yl-4-(2-cyclohexyl-1-ethoxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-4-methyl-3-propan-2-ylpentoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)-4-methyl-3-propan-2-ylpentoxy]benzene;1-butan-2-yl-4-(1-cyclohexyloxy-3-methylbutoxy)benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-ethoxy-2-methylpropoxy)benzene
CID 159091065

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene (CID 118048632) is 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene is CCC(C)c1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OCC2CCCCC2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene?
The InChIKey is PBTWKBARHBFXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O2/c1-3-25(2)27-19-21-30(22-20-27)34-32(33-24-26-13-7-4-8-14-26)23-31(28-15-9-5-10-16-28)29-17-11-6-12-18-29/h19-22,25-26,28-29,31-32H,3-18,23-24H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene?
1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene has a molecular weight of 468.77 g/mol, XLogP of 9.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene is sourced from PubChem (CID 118048632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).