3-chloro-4-dodecoxybenzoic acid;hydrochloride

C19H30Cl2O3 — CID 67895180

IUPAC3-chloro-4-dodecoxybenzoic acid;hydrochloride
SMILESCCCCCCCCCCCCOc1ccc(C(=O)O)cc1Cl.Cl
InChIInChI=1S/C19H29ClO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-14-23-18-13-12-16(19(21)22)15-17(18)20;/h12-13,15H,2-11,14H2,1H3,(H,21,22);1H
InChIKeyWCUXXRXJMHMYKS-UHFFFAOYSA-N
MW377.35 g/mol
LogP6.76
Rot. Bonds13

About 3-chloro-4-dodecoxybenzoic acid;hydrochloride

3-chloro-4-dodecoxybenzoic acid;hydrochloride (PubChem CID 67895180) has the molecular formula C19H30Cl2O3 and a molecular weight of 377.35 g/mol. Its IUPAC name is 3-chloro-4-dodecoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-dodecoxybenzoic acid;hydrochloride
PubChem CID67895180
Molecular FormulaC19H30Cl2O3
Molecular Weight377.35 g/mol
Exact Mass376.16
IUPAC Name3-chloro-4-dodecoxybenzoic acid;hydrochloride
SMILESCCCCCCCCCCCCOc1ccc(C(=O)O)cc1Cl.Cl
InChIInChI=1S/C19H29ClO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-14-23-18-13-12-16(19(21)22)15-17(18)20;/h12-13,15H,2-11,14H2,1H3,(H,21,22);1H
InChIKeyWCUXXRXJMHMYKS-UHFFFAOYSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.35
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-4-dodecoxybenzoic acid;hydrochloride 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

1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
3-chloro-4-dodecoxybenzamide
CID 172740881
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
CID 58833566
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-dodecoxybenzoic acid;hydrochloride?
The IUPAC name of 3-chloro-4-dodecoxybenzoic acid;hydrochloride (CID 67895180) is 3-chloro-4-dodecoxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-chloro-4-dodecoxybenzoic acid;hydrochloride?
The canonical SMILES for 3-chloro-4-dodecoxybenzoic acid;hydrochloride is CCCCCCCCCCCCOc1ccc(C(=O)O)cc1Cl.Cl.
What is the InChIKey of 3-chloro-4-dodecoxybenzoic acid;hydrochloride?
The InChIKey is WCUXXRXJMHMYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-14-23-18-13-12-16(19(21)22)15-17(18)20;/h12-13,15H,2-11,14H2,1H3,(H,21,22);1H.
What are the key properties of 3-chloro-4-dodecoxybenzoic acid;hydrochloride?
3-chloro-4-dodecoxybenzoic acid;hydrochloride has a molecular weight of 377.35 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-dodecoxybenzoic acid;hydrochloride is sourced from PubChem (CID 67895180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).