6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid

C17H22O2 — CID 114190057

IUPAC6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid
SMILESCc1ccc(CC(CC#CC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H22O2/c1-13-7-9-14(10-8-13)12-15(16(18)19)6-5-11-17(2,3)4/h7-10,15H,6,12H2,1-4H3,(H,18,19)
InChIKeyPYKLIOLZZWZKCY-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.68
Rot. Bonds4

About 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid

6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid (PubChem CID 114190057) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid.

Molecular Properties

Compound Name6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid
PubChem CID114190057
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid
SMILESCc1ccc(CC(CC#CC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H22O2/c1-13-7-9-14(10-8-13)12-15(16(18)19)6-5-11-17(2,3)4/h7-10,15H,6,12H2,1-4H3,(H,18,19)
InChIKeyPYKLIOLZZWZKCY-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
4-methyl-2-[(4-methylphenyl)methyl]heptanoic acid
CID 63401940
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
2,6,6-trimethylhept-4-ynoic acid
CID 21307528
4-hydroxy-5-(2-methoxyethoxy)-2-[(4-methylphenyl)methyl]pentanoic acid
CID 106991547

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid?
The IUPAC name of 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid (CID 114190057) is 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid.
What is the SMILES notation for 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid?
The canonical SMILES for 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid is Cc1ccc(CC(CC#CC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid?
The InChIKey is PYKLIOLZZWZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-13-7-9-14(10-8-13)12-15(16(18)19)6-5-11-17(2,3)4/h7-10,15H,6,12H2,1-4H3,(H,18,19).
What are the key properties of 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid?
6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid is sourced from PubChem (CID 114190057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).