1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone

C16H22O2 — CID 544078

IUPAC1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone
SMILESCCCC(O)C1(C(=O)Cc2ccccc2)CCC1
InChIInChI=1S/C16H22O2/c1-2-7-14(17)16(10-6-11-16)15(18)12-13-8-4-3-5-9-13/h3-5,8-9,14,17H,2,6-7,10-12H2,1H3
InChIKeyGBRHMGCOESNYLV-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.13
Rot. Bonds6

About 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone

1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone (PubChem CID 544078) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone
PubChem CID544078
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone
SMILESCCCC(O)C1(C(=O)Cc2ccccc2)CCC1
InChIInChI=1S/C16H22O2/c1-2-7-14(17)16(10-6-11-16)15(18)12-13-8-4-3-5-9-13/h3-5,8-9,14,17H,2,6-7,10-12H2,1H3
InChIKeyGBRHMGCOESNYLV-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10265808
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
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CID 11462198
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265
3-Hydroxy-1-phenylbutan-1-one
CID 10749540
(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
CID 25194995
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
1-(4-Fluorophenyl)-5-hydroxydodecan-3-one
CID 137432122
1-(4-Fluorophenyl)-5-hydroxydecan-3-one
CID 137432349

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone?
The IUPAC name of 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone (CID 544078) is 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone.
What is the SMILES notation for 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone?
The canonical SMILES for 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone is CCCC(O)C1(C(=O)Cc2ccccc2)CCC1.
What is the InChIKey of 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone?
The InChIKey is GBRHMGCOESNYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-7-14(17)16(10-6-11-16)15(18)12-13-8-4-3-5-9-13/h3-5,8-9,14,17H,2,6-7,10-12H2,1H3.
What are the key properties of 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone?
1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone has a molecular weight of 246.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-hydroxybutyl)cyclobutyl]-2-phenylethanone is sourced from PubChem (CID 544078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).