1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid

C12H21ClO5 — CID 174507210

IUPAC1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid
SMILESC=CCC(O)(CC(=O)O)C(=O)O.CCCCCCl
InChIInChI=1S/C7H10O5.C5H11Cl/c1-2-3-7(12,6(10)11)4-5(8)9;1-2-3-4-5-6/h2,12H,1,3-4H2,(H,8,9)(H,10,11);2-5H2,1H3
InChIKeyAJCVXLCOWHESMR-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.27
Rot. Bonds8

About 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid

1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid (PubChem CID 174507210) has the molecular formula C12H21ClO5 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid
PubChem CID174507210
Molecular FormulaC12H21ClO5
Molecular Weight280.75 g/mol
Exact Mass280.11
IUPAC Name1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid
SMILESC=CCC(O)(CC(=O)O)C(=O)O.CCCCCCl
InChIInChI=1S/C7H10O5.C5H11Cl/c1-2-3-7(12,6(10)11)4-5(8)9;1-2-3-4-5-6/h2,12H,1,3-4H2,(H,8,9)(H,10,11);2-5H2,1H3
InChIKeyAJCVXLCOWHESMR-UHFFFAOYSA-N
XLogP2.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175369436
1-chloropentane;tetracosanoic acid
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CID 175149291
N,N-dibutylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87904249
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CID 88686314

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid?
The IUPAC name of 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid (CID 174507210) is 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid.
What is the SMILES notation for 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid?
The canonical SMILES for 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid is C=CCC(O)(CC(=O)O)C(=O)O.CCCCCCl.
What is the InChIKey of 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid?
The InChIKey is AJCVXLCOWHESMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5.C5H11Cl/c1-2-3-7(12,6(10)11)4-5(8)9;1-2-3-4-5-6/h2,12H,1,3-4H2,(H,8,9)(H,10,11);2-5H2,1H3.
What are the key properties of 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid?
1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid has a molecular weight of 280.75 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;2-hydroxy-2-prop-2-enylbutanedioic acid is sourced from PubChem (CID 174507210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).