2-hydroxy-2-phenylheptanoic acid

C13H18O3 — CID 11424585

IUPAC2-hydroxy-2-phenylheptanoic acid
SMILESCCCCCC(O)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-2-3-7-10-13(16,12(14)15)11-8-5-4-6-9-11/h4-6,8-9,16H,2-3,7,10H2,1H3,(H,14,15)
InChIKeyATFAPMGQRYMYCT-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.54
Rot. Bonds6

About 2-hydroxy-2-phenylheptanoic acid

2-hydroxy-2-phenylheptanoic acid (PubChem CID 11424585) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-hydroxy-2-phenylheptanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-phenylheptanoic acid
PubChem CID11424585
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-hydroxy-2-phenylheptanoic acid
SMILESCCCCCC(O)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-2-3-7-10-13(16,12(14)15)11-8-5-4-6-9-11/h4-6,8-9,16H,2-3,7,10H2,1H3,(H,14,15)
InChIKeyATFAPMGQRYMYCT-UHFFFAOYSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phenylheptanoic acid?
The IUPAC name of 2-hydroxy-2-phenylheptanoic acid (CID 11424585) is 2-hydroxy-2-phenylheptanoic acid.
What is the SMILES notation for 2-hydroxy-2-phenylheptanoic acid?
The canonical SMILES for 2-hydroxy-2-phenylheptanoic acid is CCCCCC(O)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-hydroxy-2-phenylheptanoic acid?
The InChIKey is ATFAPMGQRYMYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-7-10-13(16,12(14)15)11-8-5-4-6-9-11/h4-6,8-9,16H,2-3,7,10H2,1H3,(H,14,15).
What are the key properties of 2-hydroxy-2-phenylheptanoic acid?
2-hydroxy-2-phenylheptanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phenylheptanoic acid is sourced from PubChem (CID 11424585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).