2-prop-1-enylbutanedioic acid;hydrochloride

C7H11ClO4 — CID 173011376

IUPAC2-prop-1-enylbutanedioic acid;hydrochloride
SMILESCC=CC(CC(=O)O)C(=O)O.Cl
InChIInChI=1S/C7H10O4.ClH/c1-2-3-5(7(10)11)4-6(8)9;/h2-3,5H,4H2,1H3,(H,8,9)(H,10,11);1H
InChIKeyCNGHQLCQFHJGKC-UHFFFAOYSA-N
MW194.61 g/mol
LogP1.16
Rot. Bonds4

About 2-prop-1-enylbutanedioic acid;hydrochloride

2-prop-1-enylbutanedioic acid;hydrochloride (PubChem CID 173011376) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is 2-prop-1-enylbutanedioic acid;hydrochloride.

Molecular Properties

Compound Name2-prop-1-enylbutanedioic acid;hydrochloride
PubChem CID173011376
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name2-prop-1-enylbutanedioic acid;hydrochloride
SMILESCC=CC(CC(=O)O)C(=O)O.Cl
InChIInChI=1S/C7H10O4.ClH/c1-2-3-5(7(10)11)4-6(8)9;/h2-3,5H,4H2,1H3,(H,8,9)(H,10,11);1H
InChIKeyCNGHQLCQFHJGKC-UHFFFAOYSA-N
XLogP1.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-enylbutanedioic acid;hydrochloride?
The IUPAC name of 2-prop-1-enylbutanedioic acid;hydrochloride (CID 173011376) is 2-prop-1-enylbutanedioic acid;hydrochloride.
What is the SMILES notation for 2-prop-1-enylbutanedioic acid;hydrochloride?
The canonical SMILES for 2-prop-1-enylbutanedioic acid;hydrochloride is CC=CC(CC(=O)O)C(=O)O.Cl.
What is the InChIKey of 2-prop-1-enylbutanedioic acid;hydrochloride?
The InChIKey is CNGHQLCQFHJGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.ClH/c1-2-3-5(7(10)11)4-6(8)9;/h2-3,5H,4H2,1H3,(H,8,9)(H,10,11);1H.
What are the key properties of 2-prop-1-enylbutanedioic acid;hydrochloride?
2-prop-1-enylbutanedioic acid;hydrochloride has a molecular weight of 194.61 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-enylbutanedioic acid;hydrochloride is sourced from PubChem (CID 173011376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).