2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid

C14H19ClO3 — CID 79418565

IUPAC2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid
SMILESO=C(O)C(CCCCCO)Cc1cccc(Cl)c1
InChIInChI=1S/C14H19ClO3/c15-13-7-4-5-11(10-13)9-12(14(17)18)6-2-1-3-8-16/h4-5,7,10,12,16H,1-3,6,8-9H2,(H,17,18)
InChIKeyZJSQFZMTAKNEIB-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.14
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid

2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid (PubChem CID 79418565) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid
PubChem CID79418565
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid
SMILESO=C(O)C(CCCCCO)Cc1cccc(Cl)c1
InChIInChI=1S/C14H19ClO3/c15-13-7-4-5-11(10-13)9-12(14(17)18)6-2-1-3-8-16/h4-5,7,10,12,16H,1-3,6,8-9H2,(H,17,18)
InChIKeyZJSQFZMTAKNEIB-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.14
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-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid (CID 79418565) is 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid is O=C(O)C(CCCCCO)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid?
The InChIKey is ZJSQFZMTAKNEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c15-13-7-4-5-11(10-13)9-12(14(17)18)6-2-1-3-8-16/h4-5,7,10,12,16H,1-3,6,8-9H2,(H,17,18).
What are the key properties of 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid?
2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid is sourced from PubChem (CID 79418565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).