12-chloro-2-(1-chloropropyl)dodecanoic acid

C15H28Cl2O2 — CID 139755597

IUPAC12-chloro-2-(1-chloropropyl)dodecanoic acid
SMILESCCC(Cl)C(CCCCCCCCCCCl)C(=O)O
InChIInChI=1S/C15H28Cl2O2/c1-2-14(17)13(15(18)19)11-9-7-5-3-4-6-8-10-12-16/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyUZFDGGVQGAMUHR-UHFFFAOYSA-N
MW311.29 g/mol
LogP5.45
Rot. Bonds13

About 12-chloro-2-(1-chloropropyl)dodecanoic acid

12-chloro-2-(1-chloropropyl)dodecanoic acid (PubChem CID 139755597) has the molecular formula C15H28Cl2O2 and a molecular weight of 311.29 g/mol. Its IUPAC name is 12-chloro-2-(1-chloropropyl)dodecanoic acid.

Molecular Properties

Compound Name12-chloro-2-(1-chloropropyl)dodecanoic acid
PubChem CID139755597
Molecular FormulaC15H28Cl2O2
Molecular Weight311.29 g/mol
Exact Mass310.15
IUPAC Name12-chloro-2-(1-chloropropyl)dodecanoic acid
SMILESCCC(Cl)C(CCCCCCCCCCCl)C(=O)O
InChIInChI=1S/C15H28Cl2O2/c1-2-14(17)13(15(18)19)11-9-7-5-3-4-6-8-10-12-16/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyUZFDGGVQGAMUHR-UHFFFAOYSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 55301111
2-butan-2-ylpentadecanoic acid
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CID 87113563
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-9-ylhexadecanoic acid
CID 87963385
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Frequently Asked Questions

What is the IUPAC name of 12-chloro-2-(1-chloropropyl)dodecanoic acid?
The IUPAC name of 12-chloro-2-(1-chloropropyl)dodecanoic acid (CID 139755597) is 12-chloro-2-(1-chloropropyl)dodecanoic acid.
What is the SMILES notation for 12-chloro-2-(1-chloropropyl)dodecanoic acid?
The canonical SMILES for 12-chloro-2-(1-chloropropyl)dodecanoic acid is CCC(Cl)C(CCCCCCCCCCCl)C(=O)O.
What is the InChIKey of 12-chloro-2-(1-chloropropyl)dodecanoic acid?
The InChIKey is UZFDGGVQGAMUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28Cl2O2/c1-2-14(17)13(15(18)19)11-9-7-5-3-4-6-8-10-12-16/h13-14H,2-12H2,1H3,(H,18,19).
What are the key properties of 12-chloro-2-(1-chloropropyl)dodecanoic acid?
12-chloro-2-(1-chloropropyl)dodecanoic acid has a molecular weight of 311.29 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-2-(1-chloropropyl)dodecanoic acid is sourced from PubChem (CID 139755597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).