2-(prop-2-enoyloxymethyl)pentanoic acid

C9H14O4 — CID 20793472

IUPAC2-(prop-2-enoyloxymethyl)pentanoic acid
SMILESC=CC(=O)OCC(CCC)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-7(9(11)12)6-13-8(10)4-2/h4,7H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyMCSFDVQENSEKRF-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds6

About 2-(prop-2-enoyloxymethyl)pentanoic acid

2-(prop-2-enoyloxymethyl)pentanoic acid (PubChem CID 20793472) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(prop-2-enoyloxymethyl)pentanoic acid.

Molecular Properties

Compound Name2-(prop-2-enoyloxymethyl)pentanoic acid
PubChem CID20793472
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-(prop-2-enoyloxymethyl)pentanoic acid
SMILESC=CC(=O)OCC(CCC)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-7(9(11)12)6-13-8(10)4-2/h4,7H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyMCSFDVQENSEKRF-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoyloxymethyl)pentanoic acid?
The IUPAC name of 2-(prop-2-enoyloxymethyl)pentanoic acid (CID 20793472) is 2-(prop-2-enoyloxymethyl)pentanoic acid.
What is the SMILES notation for 2-(prop-2-enoyloxymethyl)pentanoic acid?
The canonical SMILES for 2-(prop-2-enoyloxymethyl)pentanoic acid is C=CC(=O)OCC(CCC)C(=O)O.
What is the InChIKey of 2-(prop-2-enoyloxymethyl)pentanoic acid?
The InChIKey is MCSFDVQENSEKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-7(9(11)12)6-13-8(10)4-2/h4,7H,2-3,5-6H2,1H3,(H,11,12).
What are the key properties of 2-(prop-2-enoyloxymethyl)pentanoic acid?
2-(prop-2-enoyloxymethyl)pentanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoyloxymethyl)pentanoic acid is sourced from PubChem (CID 20793472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).