carboxy hex-2-enoate

C7H10O4 — CID 150448885

IUPACcarboxy hex-2-enoate
SMILESCCCC=CC(=O)OC(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-4-5-6(8)11-7(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyHNIYOVJZSDOIMO-UHFFFAOYSA-N
MW158.15 g/mol
LogP1.56
Rot. Bonds3

About carboxy hex-2-enoate

carboxy hex-2-enoate (PubChem CID 150448885) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is carboxy hex-2-enoate.

Molecular Properties

Compound Namecarboxy hex-2-enoate
PubChem CID150448885
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namecarboxy hex-2-enoate
SMILESCCCC=CC(=O)OC(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-4-5-6(8)11-7(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyHNIYOVJZSDOIMO-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 carboxy hex-2-enoate?
The IUPAC name of carboxy hex-2-enoate (CID 150448885) is carboxy hex-2-enoate.
What is the SMILES notation for carboxy hex-2-enoate?
The canonical SMILES for carboxy hex-2-enoate is CCCC=CC(=O)OC(=O)O.
What is the InChIKey of carboxy hex-2-enoate?
The InChIKey is HNIYOVJZSDOIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-4-5-6(8)11-7(9)10/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of carboxy hex-2-enoate?
carboxy hex-2-enoate has a molecular weight of 158.15 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hex-2-enoate is sourced from PubChem (CID 150448885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).