2-(3,4-diethylphenyl)-5-methylbenzoic acid

C18H20O2 — CID 115482487

IUPAC2-(3,4-diethylphenyl)-5-methylbenzoic acid
SMILESCCc1ccc(-c2ccc(C)cc2C(=O)O)cc1CC
InChIInChI=1S/C18H20O2/c1-4-13-7-8-15(11-14(13)5-2)16-9-6-12(3)10-17(16)18(19)20/h6-11H,4-5H2,1-3H3,(H,19,20)
InChIKeyRJRLMULFEBHGBO-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.49
Rot. Bonds4

About 2-(3,4-diethylphenyl)-5-methylbenzoic acid

2-(3,4-diethylphenyl)-5-methylbenzoic acid (PubChem CID 115482487) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(3,4-diethylphenyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,4-diethylphenyl)-5-methylbenzoic acid
PubChem CID115482487
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2-(3,4-diethylphenyl)-5-methylbenzoic acid
SMILESCCc1ccc(-c2ccc(C)cc2C(=O)O)cc1CC
InChIInChI=1S/C18H20O2/c1-4-13-7-8-15(11-14(13)5-2)16-9-6-12(3)10-17(16)18(19)20/h6-11H,4-5H2,1-3H3,(H,19,20)
InChIKeyRJRLMULFEBHGBO-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-diethylphenyl)-5-fluorobenzoic acid
CID 115482491
2-ethyl-4-methylbenzoic acid
CID 19886963
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
5-methyl-2-(5-methyl-3-pyridinyl)benzoic acid
CID 115374996
5-methyl-2-thiophen-3-ylbenzoic acid
CID 53224821
2-(3-chloro-5-methylphenyl)-5-methylbenzoic acid
CID 53226704
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
2-(4-methoxy-3,5-dimethylphenyl)-5-methylbenzoic acid
CID 83068338
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377
2-(2-bromophenyl)-5-methylbenzoic acid
CID 115503534

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethylphenyl)-5-methylbenzoic acid?
The IUPAC name of 2-(3,4-diethylphenyl)-5-methylbenzoic acid (CID 115482487) is 2-(3,4-diethylphenyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(3,4-diethylphenyl)-5-methylbenzoic acid?
The canonical SMILES for 2-(3,4-diethylphenyl)-5-methylbenzoic acid is CCc1ccc(-c2ccc(C)cc2C(=O)O)cc1CC.
What is the InChIKey of 2-(3,4-diethylphenyl)-5-methylbenzoic acid?
The InChIKey is RJRLMULFEBHGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-4-13-7-8-15(11-14(13)5-2)16-9-6-12(3)10-17(16)18(19)20/h6-11H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,4-diethylphenyl)-5-methylbenzoic acid?
2-(3,4-diethylphenyl)-5-methylbenzoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethylphenyl)-5-methylbenzoic acid is sourced from PubChem (CID 115482487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).