2-[(4-methylphenyl)methyl]hex-5-ynoic acid

C14H16O2 — CID 79419258

IUPAC2-[(4-methylphenyl)methyl]hex-5-ynoic acid
SMILESC#CCCC(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H16O2/c1-3-4-5-13(14(15)16)10-12-8-6-11(2)7-9-12/h1,6-9,13H,4-5,10H2,2H3,(H,15,16)
InChIKeyCIJQCVDQEBHMHI-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.65
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]hex-5-ynoic acid

2-[(4-methylphenyl)methyl]hex-5-ynoic acid (PubChem CID 79419258) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]hex-5-ynoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]hex-5-ynoic acid
PubChem CID79419258
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-[(4-methylphenyl)methyl]hex-5-ynoic acid
SMILESC#CCCC(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H16O2/c1-3-4-5-13(14(15)16)10-12-8-6-11(2)7-9-12/h1,6-9,13H,4-5,10H2,2H3,(H,15,16)
InChIKeyCIJQCVDQEBHMHI-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid
CID 82363331
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
CID 79418723
4-methyl-2-[(4-methylphenyl)methyl]heptanoic acid
CID 63401940
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid
CID 114190057
2-[(4-fluorophenyl)methyl]hept-5-ynoic acid
CID 104808847
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid
CID 75495627

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]hex-5-ynoic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl]hex-5-ynoic acid (CID 79419258) is 2-[(4-methylphenyl)methyl]hex-5-ynoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]hex-5-ynoic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl]hex-5-ynoic acid is C#CCCC(Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methylphenyl)methyl]hex-5-ynoic acid?
The InChIKey is CIJQCVDQEBHMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-4-5-13(14(15)16)10-12-8-6-11(2)7-9-12/h1,6-9,13H,4-5,10H2,2H3,(H,15,16).
What are the key properties of 2-[(4-methylphenyl)methyl]hex-5-ynoic acid?
2-[(4-methylphenyl)methyl]hex-5-ynoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]hex-5-ynoic acid is sourced from PubChem (CID 79419258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).