2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid

C15H20O3 — CID 83042366

IUPAC2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cccc(C2CC2)c1
InChIInChI=1S/C15H20O3/c1-2-4-13(15(17)18)14(16)12-6-3-5-11(9-12)10-7-8-10/h3,5-6,9-10,13-14,16H,2,4,7-8H2,1H3,(H,17,18)
InChIKeyCLIZAGKSHOAGRV-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.10
Rot. Bonds6

About 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid

2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid (PubChem CID 83042366) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid
PubChem CID83042366
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cccc(C2CC2)c1
InChIInChI=1S/C15H20O3/c1-2-4-13(15(17)18)14(16)12-6-3-5-11(9-12)10-7-8-10/h3,5-6,9-10,13-14,16H,2,4,7-8H2,1H3,(H,17,18)
InChIKeyCLIZAGKSHOAGRV-UHFFFAOYSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid?
The IUPAC name of 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid (CID 83042366) is 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid.
What is the SMILES notation for 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid?
The canonical SMILES for 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid is CCCC(C(=O)O)C(O)c1cccc(C2CC2)c1.
What is the InChIKey of 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid?
The InChIKey is CLIZAGKSHOAGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-4-13(15(17)18)14(16)12-6-3-5-11(9-12)10-7-8-10/h3,5-6,9-10,13-14,16H,2,4,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid?
2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylphenyl)-hydroxymethyl]pentanoic acid is sourced from PubChem (CID 83042366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).