4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride

C14H21ClO3 — CID 67933335

IUPAC4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
SMILESCC[C@H](C)CCCOc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C14H20O3.ClH/c1-3-11(2)5-4-10-17-13-8-6-12(7-9-13)14(15)16;/h6-9,11H,3-5,10H2,1-2H3,(H,15,16);1H/t11-;/m0./s1
InChIKeySELFHOFUNQNXRJ-MERQFXBCSA-N
MW272.77 g/mol
LogP4.01
Rot. Bonds7

About 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride

4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride (PubChem CID 67933335) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
PubChem CID67933335
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
SMILESCC[C@H](C)CCCOc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C14H20O3.ClH/c1-3-11(2)5-4-10-17-13-8-6-12(7-9-13)14(15)16;/h6-9,11H,3-5,10H2,1-2H3,(H,15,16);1H/t11-;/m0./s1
InChIKeySELFHOFUNQNXRJ-MERQFXBCSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4S)-4-methylhexoxy]benzoic 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

4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-(4-methylpentoxy)benzoic acid
CID 22645282
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid
CID 18634880
1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid
CID 22852152
1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
CID 150349421
4-(2-butoxypropoxy)benzoic acid
CID 150329257
1-bromo-4-[(4S)-4-methylhexoxy]benzene
CID 14692508
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride?
The IUPAC name of 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride (CID 67933335) is 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride is CC[C@H](C)CCCOc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride?
The InChIKey is SELFHOFUNQNXRJ-MERQFXBCSA-N. The full InChI is InChI=1S/C14H20O3.ClH/c1-3-11(2)5-4-10-17-13-8-6-12(7-9-13)14(15)16;/h6-9,11H,3-5,10H2,1-2H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride?
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride has a molecular weight of 272.77 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 67933335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).