2-chloro-2-decylpropanedioic acid

C13H23ClO4 — CID 4986950

IUPAC2-chloro-2-decylpropanedioic acid
SMILESCCCCCCCCCCC(Cl)(C(=O)O)C(=O)O
InChIInChI=1S/C13H23ClO4/c1-2-3-4-5-6-7-8-9-10-13(14,11(15)16)12(17)18/h2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUXRMAGVIGKUBFL-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.66
Rot. Bonds11

About 2-chloro-2-decylpropanedioic acid

2-chloro-2-decylpropanedioic acid (PubChem CID 4986950) has the molecular formula C13H23ClO4 and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-chloro-2-decylpropanedioic acid.

Molecular Properties

Compound Name2-chloro-2-decylpropanedioic acid
PubChem CID4986950
Molecular FormulaC13H23ClO4
Molecular Weight278.78 g/mol
Exact Mass278.13
IUPAC Name2-chloro-2-decylpropanedioic acid
SMILESCCCCCCCCCCC(Cl)(C(=O)O)C(=O)O
InChIInChI=1S/C13H23ClO4/c1-2-3-4-5-6-7-8-9-10-13(14,11(15)16)12(17)18/h2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUXRMAGVIGKUBFL-UHFFFAOYSA-N
XLogP3.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-chlorooctadecanoic acid
CID 154381060
2,2,3,3-tetrachlorodecanoic acid
CID 91357107
2-chloro-2-methylheptanoic acid
CID 154037694
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
triacontane-1,1,1-tricarboxylic acid
CID 141175641
2-chloro-2-ethylheptanoic acid
CID 178066916
2,2-dimethyldocosanoic acid
CID 23471202

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-decylpropanedioic acid?
The IUPAC name of 2-chloro-2-decylpropanedioic acid (CID 4986950) is 2-chloro-2-decylpropanedioic acid.
What is the SMILES notation for 2-chloro-2-decylpropanedioic acid?
The canonical SMILES for 2-chloro-2-decylpropanedioic acid is CCCCCCCCCCC(Cl)(C(=O)O)C(=O)O.
What is the InChIKey of 2-chloro-2-decylpropanedioic acid?
The InChIKey is UXRMAGVIGKUBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO4/c1-2-3-4-5-6-7-8-9-10-13(14,11(15)16)12(17)18/h2-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-2-decylpropanedioic acid?
2-chloro-2-decylpropanedioic acid has a molecular weight of 278.78 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-decylpropanedioic acid is sourced from PubChem (CID 4986950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).