3-hexoxy-5-(4-methylpentoxy)benzoic acid

C19H30O4 — CID 145448614

IUPAC3-hexoxy-5-(4-methylpentoxy)benzoic acid
SMILESCCCCCCOc1cc(OCCCC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C19H30O4/c1-4-5-6-7-10-22-17-12-16(19(20)21)13-18(14-17)23-11-8-9-15(2)3/h12-15H,4-11H2,1-3H3,(H,20,21)
InChIKeyOATQXBHJRPIFCS-UHFFFAOYSA-N
MW322.44 g/mol
LogP5.16
Rot. Bonds12

About 3-hexoxy-5-(4-methylpentoxy)benzoic acid

3-hexoxy-5-(4-methylpentoxy)benzoic acid (PubChem CID 145448614) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is 3-hexoxy-5-(4-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name3-hexoxy-5-(4-methylpentoxy)benzoic acid
PubChem CID145448614
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name3-hexoxy-5-(4-methylpentoxy)benzoic acid
SMILESCCCCCCOc1cc(OCCCC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C19H30O4/c1-4-5-6-7-10-22-17-12-16(19(20)21)13-18(14-17)23-11-8-9-15(2)3/h12-15H,4-11H2,1-3H3,(H,20,21)
InChIKeyOATQXBHJRPIFCS-UHFFFAOYSA-N
XLogP5.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
3,5-di(pentadecoxy)benzamide
CID 69275649
4-(4-methylpentoxy)benzoic acid
CID 22645282
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
CID 18951538
5-hexoxypyridine-3-carboxylic acid
CID 63850317
3-amino-5-(3-methylbutoxy)benzoic acid
CID 58060898
sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
CID 157084592

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-5-(4-methylpentoxy)benzoic acid?
The IUPAC name of 3-hexoxy-5-(4-methylpentoxy)benzoic acid (CID 145448614) is 3-hexoxy-5-(4-methylpentoxy)benzoic acid.
What is the SMILES notation for 3-hexoxy-5-(4-methylpentoxy)benzoic acid?
The canonical SMILES for 3-hexoxy-5-(4-methylpentoxy)benzoic acid is CCCCCCOc1cc(OCCCC(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-hexoxy-5-(4-methylpentoxy)benzoic acid?
The InChIKey is OATQXBHJRPIFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-4-5-6-7-10-22-17-12-16(19(20)21)13-18(14-17)23-11-8-9-15(2)3/h12-15H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 3-hexoxy-5-(4-methylpentoxy)benzoic acid?
3-hexoxy-5-(4-methylpentoxy)benzoic acid has a molecular weight of 322.44 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-5-(4-methylpentoxy)benzoic acid is sourced from PubChem (CID 145448614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).