2-acetyl-2-prop-2-enylpent-4-enoic acid

C10H14O3 — CID 19902745

IUPAC2-acetyl-2-prop-2-enylpent-4-enoic acid
SMILESC=CCC(CC=C)(C(C)=O)C(=O)O
InChIInChI=1S/C10H14O3/c1-4-6-10(7-5-2,8(3)11)9(12)13/h4-5H,1-2,6-7H2,3H3,(H,12,13)
InChIKeyMICYTOGRHCGGPA-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.80
Rot. Bonds6

About 2-acetyl-2-prop-2-enylpent-4-enoic acid

2-acetyl-2-prop-2-enylpent-4-enoic acid (PubChem CID 19902745) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-acetyl-2-prop-2-enylpent-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-2-prop-2-enylpent-4-enoic acid
PubChem CID19902745
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-acetyl-2-prop-2-enylpent-4-enoic acid
SMILESC=CCC(CC=C)(C(C)=O)C(=O)O
InChIInChI=1S/C10H14O3/c1-4-6-10(7-5-2,8(3)11)9(12)13/h4-5H,1-2,6-7H2,3H3,(H,12,13)
InChIKeyMICYTOGRHCGGPA-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-prop-2-enylpent-4-enoic acid?
The IUPAC name of 2-acetyl-2-prop-2-enylpent-4-enoic acid (CID 19902745) is 2-acetyl-2-prop-2-enylpent-4-enoic acid.
What is the SMILES notation for 2-acetyl-2-prop-2-enylpent-4-enoic acid?
The canonical SMILES for 2-acetyl-2-prop-2-enylpent-4-enoic acid is C=CCC(CC=C)(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-2-prop-2-enylpent-4-enoic acid?
The InChIKey is MICYTOGRHCGGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-6-10(7-5-2,8(3)11)9(12)13/h4-5H,1-2,6-7H2,3H3,(H,12,13).
What are the key properties of 2-acetyl-2-prop-2-enylpent-4-enoic acid?
2-acetyl-2-prop-2-enylpent-4-enoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-prop-2-enylpent-4-enoic acid is sourced from PubChem (CID 19902745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).