2-heptyl-4-methylbenzene-1,3-dicarboxylic acid

C16H22O4 — CID 151074604

IUPAC2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCCc1c(C(=O)O)ccc(C)c1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-8-12-13(15(17)18)10-9-11(2)14(12)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMIVSLOATXYHCKK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.90
Rot. Bonds8

About 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid

2-heptyl-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 151074604) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID151074604
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCCc1c(C(=O)O)ccc(C)c1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-8-12-13(15(17)18)10-9-11(2)14(12)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMIVSLOATXYHCKK-UHFFFAOYSA-N
XLogP3.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-heptadecyl-4-methylphthalic acid
CID 69470656
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-dihexadecylterephthalic acid
CID 70135464
3-bromo-6-methyl-2-pentadecylbenzoic acid
CID 59154457
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3-nonyl-4-octylphthalic acid
CID 54095595
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid (CID 151074604) is 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid is CCCCCCCc1c(C(=O)O)ccc(C)c1C(=O)O.
What is the InChIKey of 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is MIVSLOATXYHCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-6-7-8-12-13(15(17)18)10-9-11(2)14(12)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid?
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 151074604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).