4-(3,4,4-trimethylpentyl)benzoic acid

C15H22O2 — CID 143655581

IUPAC4-(3,4,4-trimethylpentyl)benzoic acid
SMILESCC(CCc1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C15H22O2/c1-11(15(2,3)4)5-6-12-7-9-13(10-8-12)14(16)17/h7-11H,5-6H2,1-4H3,(H,16,17)
InChIKeyUTONDMRYYYJYOK-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.00
Rot. Bonds4

About 4-(3,4,4-trimethylpentyl)benzoic acid

4-(3,4,4-trimethylpentyl)benzoic acid (PubChem CID 143655581) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(3,4,4-trimethylpentyl)benzoic acid.

Molecular Properties

Compound Name4-(3,4,4-trimethylpentyl)benzoic acid
PubChem CID143655581
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-(3,4,4-trimethylpentyl)benzoic acid
SMILESCC(CCc1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C15H22O2/c1-11(15(2,3)4)5-6-12-7-9-13(10-8-12)14(16)17/h7-11H,5-6H2,1-4H3,(H,16,17)
InChIKeyUTONDMRYYYJYOK-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
4-(3-methoxybutyl)benzoic acid
CID 117111500
4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
4-[(E)-3-methylhex-4-enyl]benzoic acid
CID 71083608
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
ethane;4-propylbenzoic acid
CID 91047964
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4-trimethylpentyl)benzoic acid?
The IUPAC name of 4-(3,4,4-trimethylpentyl)benzoic acid (CID 143655581) is 4-(3,4,4-trimethylpentyl)benzoic acid.
What is the SMILES notation for 4-(3,4,4-trimethylpentyl)benzoic acid?
The canonical SMILES for 4-(3,4,4-trimethylpentyl)benzoic acid is CC(CCc1ccc(C(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-(3,4,4-trimethylpentyl)benzoic acid?
The InChIKey is UTONDMRYYYJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(15(2,3)4)5-6-12-7-9-13(10-8-12)14(16)17/h7-11H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4-(3,4,4-trimethylpentyl)benzoic acid?
4-(3,4,4-trimethylpentyl)benzoic acid has a molecular weight of 234.34 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4-trimethylpentyl)benzoic acid is sourced from PubChem (CID 143655581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).