5-hexoxy-2-methylbenzoic acid;hydrochloride

C14H21ClO3 — CID 129135578

IUPAC5-hexoxy-2-methylbenzoic acid;hydrochloride
SMILESCCCCCCOc1ccc(C)c(C(=O)O)c1.Cl
InChIInChI=1S/C14H20O3.ClH/c1-3-4-5-6-9-17-12-8-7-11(2)13(10-12)14(15)16;/h7-8,10H,3-6,9H2,1-2H3,(H,15,16);1H
InChIKeyFKOFMBFUNADZNR-UHFFFAOYSA-N
MW272.77 g/mol
LogP4.07
Rot. Bonds7

About 5-hexoxy-2-methylbenzoic acid;hydrochloride

5-hexoxy-2-methylbenzoic acid;hydrochloride (PubChem CID 129135578) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is 5-hexoxy-2-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name5-hexoxy-2-methylbenzoic acid;hydrochloride
PubChem CID129135578
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name5-hexoxy-2-methylbenzoic acid;hydrochloride
SMILESCCCCCCOc1ccc(C)c(C(=O)O)c1.Cl
InChIInChI=1S/C14H20O3.ClH/c1-3-4-5-6-9-17-12-8-7-11(2)13(10-12)14(15)16;/h7-8,10H,3-6,9H2,1-2H3,(H,15,16);1H
InChIKeyFKOFMBFUNADZNR-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19036724
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CID 54888058
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CID 168826367
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
2-iodyl-5-octoxybenzoic acid
CID 3828881
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
5-[2-(butylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82165953
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460

Frequently Asked Questions

What is the IUPAC name of 5-hexoxy-2-methylbenzoic acid;hydrochloride?
The IUPAC name of 5-hexoxy-2-methylbenzoic acid;hydrochloride (CID 129135578) is 5-hexoxy-2-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 5-hexoxy-2-methylbenzoic acid;hydrochloride?
The canonical SMILES for 5-hexoxy-2-methylbenzoic acid;hydrochloride is CCCCCCOc1ccc(C)c(C(=O)O)c1.Cl.
What is the InChIKey of 5-hexoxy-2-methylbenzoic acid;hydrochloride?
The InChIKey is FKOFMBFUNADZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.ClH/c1-3-4-5-6-9-17-12-8-7-11(2)13(10-12)14(15)16;/h7-8,10H,3-6,9H2,1-2H3,(H,15,16);1H.
What are the key properties of 5-hexoxy-2-methylbenzoic acid;hydrochloride?
5-hexoxy-2-methylbenzoic acid;hydrochloride has a molecular weight of 272.77 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 129135578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).