4-chloro-2,11-dioctyldodecanedioic acid

C28H53ClO4 — CID 142760417

IUPAC4-chloro-2,11-dioctyldodecanedioic acid
SMILESCCCCCCCCC(CCCCCCC(Cl)CC(CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C28H53ClO4/c1-3-5-7-9-11-15-19-24(27(30)31)20-16-13-14-18-22-26(29)23-25(28(32)33)21-17-12-10-8-6-4-2/h24-26H,3-23H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyIKSMFRADGSBBCD-UHFFFAOYSA-N
MW489.18 g/mol
LogP9.23
Rot. Bonds25

About 4-chloro-2,11-dioctyldodecanedioic acid

4-chloro-2,11-dioctyldodecanedioic acid (PubChem CID 142760417) has the molecular formula C28H53ClO4 and a molecular weight of 489.18 g/mol. Its IUPAC name is 4-chloro-2,11-dioctyldodecanedioic acid.

Molecular Properties

Compound Name4-chloro-2,11-dioctyldodecanedioic acid
PubChem CID142760417
Molecular FormulaC28H53ClO4
Molecular Weight489.18 g/mol
Exact Mass488.36
IUPAC Name4-chloro-2,11-dioctyldodecanedioic acid
SMILESCCCCCCCCC(CCCCCCC(Cl)CC(CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C28H53ClO4/c1-3-5-7-9-11-15-19-24(27(30)31)20-16-13-14-18-22-26(29)23-25(28(32)33)21-17-12-10-8-6-4-2/h24-26H,3-23H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyIKSMFRADGSBBCD-UHFFFAOYSA-N
XLogP9.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.18
LogP ≤ 59.23
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'}

Analyze 4-chloro-2,11-dioctyldodecanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,11-dioctyldodecanedioic acid?
The IUPAC name of 4-chloro-2,11-dioctyldodecanedioic acid (CID 142760417) is 4-chloro-2,11-dioctyldodecanedioic acid.
What is the SMILES notation for 4-chloro-2,11-dioctyldodecanedioic acid?
The canonical SMILES for 4-chloro-2,11-dioctyldodecanedioic acid is CCCCCCCCC(CCCCCCC(Cl)CC(CCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 4-chloro-2,11-dioctyldodecanedioic acid?
The InChIKey is IKSMFRADGSBBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53ClO4/c1-3-5-7-9-11-15-19-24(27(30)31)20-16-13-14-18-22-26(29)23-25(28(32)33)21-17-12-10-8-6-4-2/h24-26H,3-23H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-chloro-2,11-dioctyldodecanedioic acid?
4-chloro-2,11-dioctyldodecanedioic acid has a molecular weight of 489.18 g/mol, XLogP of 9.23, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,11-dioctyldodecanedioic acid is sourced from PubChem (CID 142760417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).