1-(4-phenylmethoxycyclohexyl)butan-2-one

C17H24O2 — CID 91074255

IUPAC1-(4-phenylmethoxycyclohexyl)butan-2-one
SMILESCCC(=O)CC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C17H24O2/c1-2-16(18)12-14-8-10-17(11-9-14)19-13-15-6-4-3-5-7-15/h3-7,14,17H,2,8-13H2,1H3
InChIKeyVDJMOKZGBPFCNA-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.13
Rot. Bonds6

About 1-(4-phenylmethoxycyclohexyl)butan-2-one

1-(4-phenylmethoxycyclohexyl)butan-2-one (PubChem CID 91074255) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(4-phenylmethoxycyclohexyl)butan-2-one.

Molecular Properties

Compound Name1-(4-phenylmethoxycyclohexyl)butan-2-one
PubChem CID91074255
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name1-(4-phenylmethoxycyclohexyl)butan-2-one
SMILESCCC(=O)CC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C17H24O2/c1-2-16(18)12-14-8-10-17(11-9-14)19-13-15-6-4-3-5-7-15/h3-7,14,17H,2,8-13H2,1H3
InChIKeyVDJMOKZGBPFCNA-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxycyclohexyl)butan-2-one?
The IUPAC name of 1-(4-phenylmethoxycyclohexyl)butan-2-one (CID 91074255) is 1-(4-phenylmethoxycyclohexyl)butan-2-one.
What is the SMILES notation for 1-(4-phenylmethoxycyclohexyl)butan-2-one?
The canonical SMILES for 1-(4-phenylmethoxycyclohexyl)butan-2-one is CCC(=O)CC1CCC(OCc2ccccc2)CC1.
What is the InChIKey of 1-(4-phenylmethoxycyclohexyl)butan-2-one?
The InChIKey is VDJMOKZGBPFCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-16(18)12-14-8-10-17(11-9-14)19-13-15-6-4-3-5-7-15/h3-7,14,17H,2,8-13H2,1H3.
What are the key properties of 1-(4-phenylmethoxycyclohexyl)butan-2-one?
1-(4-phenylmethoxycyclohexyl)butan-2-one has a molecular weight of 260.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxycyclohexyl)butan-2-one is sourced from PubChem (CID 91074255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).