2-(2-heptoxyphenyl)benzoic acid

C20H24O3 — CID 70433575

IUPAC2-(2-heptoxyphenyl)benzoic acid
SMILESCCCCCCCOc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C20H24O3/c1-2-3-4-5-10-15-23-19-14-9-8-12-17(19)16-11-6-7-13-18(16)20(21)22/h6-9,11-14H,2-5,10,15H2,1H3,(H,21,22)
InChIKeySNKTUZNGTPLPNG-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.40
Rot. Bonds9

About 2-(2-heptoxyphenyl)benzoic acid

2-(2-heptoxyphenyl)benzoic acid (PubChem CID 70433575) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(2-heptoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-(2-heptoxyphenyl)benzoic acid
PubChem CID70433575
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name2-(2-heptoxyphenyl)benzoic acid
SMILESCCCCCCCOc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C20H24O3/c1-2-3-4-5-10-15-23-19-14-9-8-12-17(19)16-11-6-7-13-18(16)20(21)22/h6-9,11-14H,2-5,10,15H2,1H3,(H,21,22)
InChIKeySNKTUZNGTPLPNG-UHFFFAOYSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.40
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

2-(2-decoxyphenyl)benzoyl chloride
CID 88506217
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-(2-butoxyphenyl)benzamide
CID 174985404
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-(4-decoxyphenyl)benzoic acid
CID 19898368

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptoxyphenyl)benzoic acid?
The IUPAC name of 2-(2-heptoxyphenyl)benzoic acid (CID 70433575) is 2-(2-heptoxyphenyl)benzoic acid.
What is the SMILES notation for 2-(2-heptoxyphenyl)benzoic acid?
The canonical SMILES for 2-(2-heptoxyphenyl)benzoic acid is CCCCCCCOc1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-heptoxyphenyl)benzoic acid?
The InChIKey is SNKTUZNGTPLPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-2-3-4-5-10-15-23-19-14-9-8-12-17(19)16-11-6-7-13-18(16)20(21)22/h6-9,11-14H,2-5,10,15H2,1H3,(H,21,22).
What are the key properties of 2-(2-heptoxyphenyl)benzoic acid?
2-(2-heptoxyphenyl)benzoic acid has a molecular weight of 312.41 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptoxyphenyl)benzoic acid is sourced from PubChem (CID 70433575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).