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

C14H19ClO3 — CID 18634879

IUPAC4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
SMILESC[C@@H](CCCl)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19ClO3/c1-11(8-9-15)3-2-10-18-13-6-4-12(5-7-13)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyBQJZBOFPNZVPKM-LLVKDONJSA-N
MW270.76 g/mol
LogP3.81
Rot. Bonds8

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

4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid (PubChem CID 18634879) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid.

Molecular Properties

Compound Name4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
PubChem CID18634879
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
SMILESC[C@@H](CCCl)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19ClO3/c1-11(8-9-15)3-2-10-18-13-6-4-12(5-7-13)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyBQJZBOFPNZVPKM-LLVKDONJSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.81
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-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid
CID 18634880
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid
CID 174451216
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(2-butoxypropoxy)benzoic acid
CID 150329257
2-hydroxy-1-[4-(4-methylnonoxy)phenyl]ethanone
CID 54432043
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331
ethane;4-octoxybenzoic acid
CID 144740890
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid?
The IUPAC name of 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid (CID 18634879) is 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid.
What is the SMILES notation for 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid?
The canonical SMILES for 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid is C[C@@H](CCCl)CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid?
The InChIKey is BQJZBOFPNZVPKM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-11(8-9-15)3-2-10-18-13-6-4-12(5-7-13)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)/t11-/m1/s1.
What are the key properties of 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid?
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid is sourced from PubChem (CID 18634879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).