1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one

C15H22O2 — CID 158955383

IUPAC1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one
SMILESCCCC(O)c1ccc(C(=O)CC(C)C)cc1
InChIInChI=1S/C15H22O2/c1-4-5-14(16)12-6-8-13(9-7-12)15(17)10-11(2)3/h6-9,11,14,16H,4-5,10H2,1-3H3
InChIKeyJLYAGXXAVBMPPK-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.75
Rot. Bonds6

About 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one

1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one (PubChem CID 158955383) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one
PubChem CID158955383
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one
SMILESCCCC(O)c1ccc(C(=O)CC(C)C)cc1
InChIInChI=1S/C15H22O2/c1-4-5-14(16)12-6-8-13(9-7-12)15(17)10-11(2)3/h6-9,11,14,16H,4-5,10H2,1-3H3
InChIKeyJLYAGXXAVBMPPK-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one (CID 158955383) is 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one is CCCC(O)c1ccc(C(=O)CC(C)C)cc1.
What is the InChIKey of 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one?
The InChIKey is JLYAGXXAVBMPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-5-14(16)12-6-8-13(9-7-12)15(17)10-11(2)3/h6-9,11,14,16H,4-5,10H2,1-3H3.
What are the key properties of 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one?
1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 158955383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).