2-prop-2-enoylhexanoic acid

C9H14O3 — CID 86606256

IUPAC2-prop-2-enoylhexanoic acid
SMILESC=CC(=O)C(CCCC)C(=O)O
InChIInChI=1S/C9H14O3/c1-3-5-6-7(9(11)12)8(10)4-2/h4,7H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyFOVPBTRNAUGLDO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds6

About 2-prop-2-enoylhexanoic acid

2-prop-2-enoylhexanoic acid (PubChem CID 86606256) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-prop-2-enoylhexanoic acid.

Molecular Properties

Compound Name2-prop-2-enoylhexanoic acid
PubChem CID86606256
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-prop-2-enoylhexanoic acid
SMILESC=CC(=O)C(CCCC)C(=O)O
InChIInChI=1S/C9H14O3/c1-3-5-6-7(9(11)12)8(10)4-2/h4,7H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyFOVPBTRNAUGLDO-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoylhexanoic acid?
The IUPAC name of 2-prop-2-enoylhexanoic acid (CID 86606256) is 2-prop-2-enoylhexanoic acid.
What is the SMILES notation for 2-prop-2-enoylhexanoic acid?
The canonical SMILES for 2-prop-2-enoylhexanoic acid is C=CC(=O)C(CCCC)C(=O)O.
What is the InChIKey of 2-prop-2-enoylhexanoic acid?
The InChIKey is FOVPBTRNAUGLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-6-7(9(11)12)8(10)4-2/h4,7H,2-3,5-6H2,1H3,(H,11,12).
What are the key properties of 2-prop-2-enoylhexanoic acid?
2-prop-2-enoylhexanoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoylhexanoic acid is sourced from PubChem (CID 86606256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).