2-(1,2-dichloroundecyl)butanedioic acid

C15H26Cl2O4 — CID 14325592

IUPAC2-(1,2-dichloroundecyl)butanedioic acid
SMILESCCCCCCCCCC(Cl)C(Cl)C(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26Cl2O4/c1-2-3-4-5-6-7-8-9-12(16)14(17)11(15(20)21)10-13(18)19/h11-12,14H,2-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyHRFDDHIFAGWABL-UHFFFAOYSA-N
MW341.28 g/mol
LogP4.52
Rot. Bonds13

About 2-(1,2-dichloroundecyl)butanedioic acid

2-(1,2-dichloroundecyl)butanedioic acid (PubChem CID 14325592) has the molecular formula C15H26Cl2O4 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-(1,2-dichloroundecyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,2-dichloroundecyl)butanedioic acid
PubChem CID14325592
Molecular FormulaC15H26Cl2O4
Molecular Weight341.28 g/mol
Exact Mass340.12
IUPAC Name2-(1,2-dichloroundecyl)butanedioic acid
SMILESCCCCCCCCCC(Cl)C(Cl)C(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26Cl2O4/c1-2-3-4-5-6-7-8-9-12(16)14(17)11(15(20)21)10-13(18)19/h11-12,14H,2-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyHRFDDHIFAGWABL-UHFFFAOYSA-N
XLogP4.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.52
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

4-chloro-3-hydroxydecanoic acid
CID 88665984
2-(2-methyloctadecan-3-yl)butanedioic acid
CID 87918895
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
2-(15-methyltritriacontan-14-yl)butanedioic acid
CID 87918896
(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
CID 122201337
10-chloro-9-hydroxyoctadecanoic acid
CID 3014115
(9R,10S)-10-chloro-9-hydroxyoctadecanoic acid
CID 121231139
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dichloroundecyl)butanedioic acid?
The IUPAC name of 2-(1,2-dichloroundecyl)butanedioic acid (CID 14325592) is 2-(1,2-dichloroundecyl)butanedioic acid.
What is the SMILES notation for 2-(1,2-dichloroundecyl)butanedioic acid?
The canonical SMILES for 2-(1,2-dichloroundecyl)butanedioic acid is CCCCCCCCCC(Cl)C(Cl)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2-dichloroundecyl)butanedioic acid?
The InChIKey is HRFDDHIFAGWABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26Cl2O4/c1-2-3-4-5-6-7-8-9-12(16)14(17)11(15(20)21)10-13(18)19/h11-12,14H,2-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(1,2-dichloroundecyl)butanedioic acid?
2-(1,2-dichloroundecyl)butanedioic acid has a molecular weight of 341.28 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dichloroundecyl)butanedioic acid is sourced from PubChem (CID 14325592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).