5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid

C26H42O5 — CID 67507592

IUPAC5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)O)c(C)c(C(=O)OC)c1
InChIInChI=1S/C26H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22-19-23(25(27)28)21(2)24(20-22)26(29)30-3/h19-20H,4-18H2,1-3H3,(H,27,28)
InChIKeyBXAHPLGWGUTRMW-UHFFFAOYSA-N
MW434.62 g/mol
LogP7.34
Rot. Bonds18

About 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid

5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid (PubChem CID 67507592) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid
PubChem CID67507592
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)O)c(C)c(C(=O)OC)c1
InChIInChI=1S/C26H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22-19-23(25(27)28)21(2)24(20-22)26(29)30-3/h19-20H,4-18H2,1-3H3,(H,27,28)
InChIKeyBXAHPLGWGUTRMW-UHFFFAOYSA-N
XLogP7.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 3-amino-2-methoxy-5-octoxybenzoate
CID 102129400
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
2,5-didodecoxybenzoic acid
CID 168826367
2-amino-5-heptoxybenzoic acid
CID 54888058
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
methyl 2-fluoro-4-octoxybenzoate
CID 59683755

Frequently Asked Questions

What is the IUPAC name of 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid?
The IUPAC name of 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid (CID 67507592) is 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid.
What is the SMILES notation for 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid?
The canonical SMILES for 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid is CCCCCCCCCCCCCCCCOc1cc(C(=O)O)c(C)c(C(=O)OC)c1.
What is the InChIKey of 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid?
The InChIKey is BXAHPLGWGUTRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22-19-23(25(27)28)21(2)24(20-22)26(29)30-3/h19-20H,4-18H2,1-3H3,(H,27,28).
What are the key properties of 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid?
5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid has a molecular weight of 434.62 g/mol, XLogP of 7.34, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid is sourced from PubChem (CID 67507592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).