2-heptoxy-3-methylbenzoic acid

C15H22O3 — CID 54560597

IUPAC2-heptoxy-3-methylbenzoic acid
SMILESCCCCCCCOc1c(C)cccc1C(=O)O
InChIInChI=1S/C15H22O3/c1-3-4-5-6-7-11-18-14-12(2)9-8-10-13(14)15(16)17/h8-10H,3-7,11H2,1-2H3,(H,16,17)
InChIKeyZQGOJRBTIJWXOU-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.04
Rot. Bonds8

About 2-heptoxy-3-methylbenzoic acid

2-heptoxy-3-methylbenzoic acid (PubChem CID 54560597) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-heptoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-heptoxy-3-methylbenzoic acid
PubChem CID54560597
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-heptoxy-3-methylbenzoic acid
SMILESCCCCCCCOc1c(C)cccc1C(=O)O
InChIInChI=1S/C15H22O3/c1-3-4-5-6-7-11-18-14-12(2)9-8-10-13(14)15(16)17/h8-10H,3-7,11H2,1-2H3,(H,16,17)
InChIKeyZQGOJRBTIJWXOU-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.04
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

3-chloro-2-heptoxybenzoic acid
CID 112611877
3-amino-2-pentoxybenzoic acid
CID 112579762
2-decoxy-1,3-dimethylbenzene
CID 83057478
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-butoxy-3-butylbenzoic acid
CID 22223226
2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
CID 18951573
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-3-methylbenzoic acid?
The IUPAC name of 2-heptoxy-3-methylbenzoic acid (CID 54560597) is 2-heptoxy-3-methylbenzoic acid.
What is the SMILES notation for 2-heptoxy-3-methylbenzoic acid?
The canonical SMILES for 2-heptoxy-3-methylbenzoic acid is CCCCCCCOc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-heptoxy-3-methylbenzoic acid?
The InChIKey is ZQGOJRBTIJWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-6-7-11-18-14-12(2)9-8-10-13(14)15(16)17/h8-10H,3-7,11H2,1-2H3,(H,16,17).
What are the key properties of 2-heptoxy-3-methylbenzoic acid?
2-heptoxy-3-methylbenzoic acid has a molecular weight of 250.34 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-3-methylbenzoic acid is sourced from PubChem (CID 54560597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).