4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid

C13H12O3 — CID 71005818

IUPAC4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#C[C@H]2C[C@@H]2CO)cc1
InChIInChI=1S/C13H12O3/c14-8-12-7-11(12)6-3-9-1-4-10(5-2-9)13(15)16/h1-2,4-5,11-12,14H,7-8H2,(H,15,16)/t11-,12+/m0/s1
InChIKeyCVJZNMZZYJLMAR-NWDGAFQWSA-N
MW216.24 g/mol
LogP1.36
Rot. Bonds2

About 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid

4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid (PubChem CID 71005818) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid
PubChem CID71005818
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#C[C@H]2C[C@@H]2CO)cc1
InChIInChI=1S/C13H12O3/c14-8-12-7-11(12)6-3-9-1-4-10(5-2-9)13(15)16/h1-2,4-5,11-12,14H,7-8H2,(H,15,16)/t11-,12+/m0/s1
InChIKeyCVJZNMZZYJLMAR-NWDGAFQWSA-N
XLogP1.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid (CID 71005818) is 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#C[C@H]2C[C@@H]2CO)cc1.
What is the InChIKey of 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid?
The InChIKey is CVJZNMZZYJLMAR-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H12O3/c14-8-12-7-11(12)6-3-9-1-4-10(5-2-9)13(15)16/h1-2,4-5,11-12,14H,7-8H2,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid?
4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid is sourced from PubChem (CID 71005818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).