4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid

C15H18O4 — CID 10308140

IUPAC4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid
SMILESO=C(CC(CC1CCCO1)C(=O)O)c1ccccc1
InChIInChI=1S/C15H18O4/c16-14(11-5-2-1-3-6-11)10-12(15(17)18)9-13-7-4-8-19-13/h1-3,5-6,12-13H,4,7-10H2,(H,17,18)
InChIKeyDSZFVARAOPNLQT-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.53
Rot. Bonds6

About 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid

4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid (PubChem CID 10308140) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid
PubChem CID10308140
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid
SMILESO=C(CC(CC1CCCO1)C(=O)O)c1ccccc1
InChIInChI=1S/C15H18O4/c16-14(11-5-2-1-3-6-11)10-12(15(17)18)9-13-7-4-8-19-13/h1-3,5-6,12-13H,4,7-10H2,(H,17,18)
InChIKeyDSZFVARAOPNLQT-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
2-[(2-fluorophenyl)methyl]-3-(oxan-2-yl)propanoic acid
CID 79417997
2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid
CID 139913762
(2R)-2-amino-3-[(2R)-oxolan-2-yl]propanoic acid;hydrochloride
CID 155943705
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid
CID 18472800
2-(2-methylphenyl)-5-(oxolan-2-yl)pentanoic acid
CID 79421580
2-ethyl-4-(oxolan-2-yl)butanoic acid
CID 65161630
1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one
CID 81236403
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049
2-cyano-3-(oxolan-2-yl)propanoic acid
CID 154380651

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid?
The IUPAC name of 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid (CID 10308140) is 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid.
What is the SMILES notation for 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid?
The canonical SMILES for 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid is O=C(CC(CC1CCCO1)C(=O)O)c1ccccc1.
What is the InChIKey of 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid?
The InChIKey is DSZFVARAOPNLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-14(11-5-2-1-3-6-11)10-12(15(17)18)9-13-7-4-8-19-13/h1-3,5-6,12-13H,4,7-10H2,(H,17,18).
What are the key properties of 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid?
4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid has a molecular weight of 262.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid is sourced from PubChem (CID 10308140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).