2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid

C9H14O4 — CID 87763281

IUPAC2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid
SMILESC=CCOC(O)=C(CCC)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-7(8(10)11)9(12)13-6-4-2/h4,12H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyDYKSWWOFHADCQN-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.84
Rot. Bonds6

About 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid

2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid (PubChem CID 87763281) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid.

Molecular Properties

Compound Name2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid
PubChem CID87763281
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid
SMILESC=CCOC(O)=C(CCC)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-7(8(10)11)9(12)13-6-4-2/h4,12H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyDYKSWWOFHADCQN-UHFFFAOYSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid?
The IUPAC name of 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid (CID 87763281) is 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid.
What is the SMILES notation for 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid?
The canonical SMILES for 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid is C=CCOC(O)=C(CCC)C(=O)O.
What is the InChIKey of 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid?
The InChIKey is DYKSWWOFHADCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-7(8(10)11)9(12)13-6-4-2/h4,12H,2-3,5-6H2,1H3,(H,10,11).
What are the key properties of 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid?
2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(prop-2-enoxy)methylidene]pentanoic acid is sourced from PubChem (CID 87763281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).