2,2-dichloro-3-tetradecylbutanedioic acid

C18H32Cl2O4 — CID 88834391

IUPAC2,2-dichloro-3-tetradecylbutanedioic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(Cl)(Cl)C(=O)O
InChIInChI=1S/C18H32Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(21)22)18(19,20)17(23)24/h15H,2-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyKZCUFQWPFKVEEV-UHFFFAOYSA-N
MW383.36 g/mol
LogP6.04
Rot. Bonds16

About 2,2-dichloro-3-tetradecylbutanedioic acid

2,2-dichloro-3-tetradecylbutanedioic acid (PubChem CID 88834391) has the molecular formula C18H32Cl2O4 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2,2-dichloro-3-tetradecylbutanedioic acid.

Molecular Properties

Compound Name2,2-dichloro-3-tetradecylbutanedioic acid
PubChem CID88834391
Molecular FormulaC18H32Cl2O4
Molecular Weight383.36 g/mol
Exact Mass382.17
IUPAC Name2,2-dichloro-3-tetradecylbutanedioic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(Cl)(Cl)C(=O)O
InChIInChI=1S/C18H32Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(21)22)18(19,20)17(23)24/h15H,2-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyKZCUFQWPFKVEEV-UHFFFAOYSA-N
XLogP6.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 56.04
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'}

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Related Compounds

2-(1,1-dichloropropyl)octanoic acid
CID 87667649
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-tetradecylbutanedioic acid?
The IUPAC name of 2,2-dichloro-3-tetradecylbutanedioic acid (CID 88834391) is 2,2-dichloro-3-tetradecylbutanedioic acid.
What is the SMILES notation for 2,2-dichloro-3-tetradecylbutanedioic acid?
The canonical SMILES for 2,2-dichloro-3-tetradecylbutanedioic acid is CCCCCCCCCCCCCCC(C(=O)O)C(Cl)(Cl)C(=O)O.
What is the InChIKey of 2,2-dichloro-3-tetradecylbutanedioic acid?
The InChIKey is KZCUFQWPFKVEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(21)22)18(19,20)17(23)24/h15H,2-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2,2-dichloro-3-tetradecylbutanedioic acid?
2,2-dichloro-3-tetradecylbutanedioic acid has a molecular weight of 383.36 g/mol, XLogP of 6.04, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-tetradecylbutanedioic acid is sourced from PubChem (CID 88834391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).