3-hexoxy-2-methylbenzoic acid

C14H20O3 — CID 82826739

IUPAC3-hexoxy-2-methylbenzoic acid
SMILESCCCCCCOc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H20O3/c1-3-4-5-6-10-17-13-9-7-8-12(11(13)2)14(15)16/h7-9H,3-6,10H2,1-2H3,(H,15,16)
InChIKeyKENLWHHPFYSMPV-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.65
Rot. Bonds7

About 3-hexoxy-2-methylbenzoic acid

3-hexoxy-2-methylbenzoic acid (PubChem CID 82826739) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-hexoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name3-hexoxy-2-methylbenzoic acid
PubChem CID82826739
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-hexoxy-2-methylbenzoic acid
SMILESCCCCCCOc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H20O3/c1-3-4-5-6-10-17-13-9-7-8-12(11(13)2)14(15)16/h7-9H,3-6,10H2,1-2H3,(H,15,16)
InChIKeyKENLWHHPFYSMPV-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.65
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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2-methylbenzene-1,3-dicarboxylic acid;tridecane
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calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
2-phenyl-3-tridecoxybenzoic acid
CID 70434237
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
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CID 63074508

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-2-methylbenzoic acid?
The IUPAC name of 3-hexoxy-2-methylbenzoic acid (CID 82826739) is 3-hexoxy-2-methylbenzoic acid.
What is the SMILES notation for 3-hexoxy-2-methylbenzoic acid?
The canonical SMILES for 3-hexoxy-2-methylbenzoic acid is CCCCCCOc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-hexoxy-2-methylbenzoic acid?
The InChIKey is KENLWHHPFYSMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-5-6-10-17-13-9-7-8-12(11(13)2)14(15)16/h7-9H,3-6,10H2,1-2H3,(H,15,16).
What are the key properties of 3-hexoxy-2-methylbenzoic acid?
3-hexoxy-2-methylbenzoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-2-methylbenzoic acid is sourced from PubChem (CID 82826739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).