4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid

C17H25ClO3 — CID 18634880

IUPAC4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid
SMILESCCC[C@@H](Cl)CC(C)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H25ClO3/c1-3-5-15(18)12-13(2)6-4-11-21-16-9-7-14(8-10-16)17(19)20/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,19,20)/t13?,15-/m1/s1
InChIKeyAZRCHMQHEOBYCT-AWKYBWMHSA-N
MW312.84 g/mol
LogP4.98
Rot. Bonds10

About 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid

4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid (PubChem CID 18634880) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid.

Molecular Properties

Compound Name4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid
PubChem CID18634880
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Name4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid
SMILESCCC[C@@H](Cl)CC(C)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H25ClO3/c1-3-5-15(18)12-13(2)6-4-11-21-16-9-7-14(8-10-16)17(19)20/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,19,20)/t13?,15-/m1/s1
InChIKeyAZRCHMQHEOBYCT-AWKYBWMHSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.98
H-Bond Donors ≤ 51
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-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-(2-butoxypropoxy)benzoic acid
CID 150329257
ethane;4-octoxybenzoic acid
CID 144740890
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
2-hydroxy-1-[4-(4-methylnonoxy)phenyl]ethanone
CID 54432043
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid?
The IUPAC name of 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid (CID 18634880) is 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid.
What is the SMILES notation for 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid?
The canonical SMILES for 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid is CCC[C@@H](Cl)CC(C)CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid?
The InChIKey is AZRCHMQHEOBYCT-AWKYBWMHSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-3-5-15(18)12-13(2)6-4-11-21-16-9-7-14(8-10-16)17(19)20/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,19,20)/t13?,15-/m1/s1.
What are the key properties of 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid?
4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid has a molecular weight of 312.84 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid is sourced from PubChem (CID 18634880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).