4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid

C28H36O3 — CID 143055103

IUPAC4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid
SMILESCCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(C(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C28H36O3/c1-7-16-27(31,8-2)17-15-22-11-12-23(18-20(22)5)28(9-3,10-4)24-13-14-25(26(29)30)21(6)19-24/h11-14,18-19,31H,7-10,16H2,1-6H3,(H,29,30)
InChIKeyQPXDXXFZRNJOJD-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.40
Rot. Bonds8

About 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid

4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid (PubChem CID 143055103) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid
PubChem CID143055103
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Name4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid
SMILESCCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(C(=O)O)c(C)c2)cc1C)CC
InChIInChI=1S/C28H36O3/c1-7-16-27(31,8-2)17-15-22-11-12-23(18-20(22)5)28(9-3,10-4)24-13-14-25(26(29)30)21(6)19-24/h11-14,18-19,31H,7-10,16H2,1-6H3,(H,29,30)
InChIKeyQPXDXXFZRNJOJD-UHFFFAOYSA-N
XLogP6.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 58598379
2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11408642
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 58598602
2-[[4-[3-[4-(3-ethyl-3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
CID 142923389
(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 57432991
4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid
CID 142836827
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
CID 57443542
2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
CID 58598428
2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid
CID 11443598
(3R)-3-hydroxy-4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]butanoic acid
CID 58598549
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73029319

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid (CID 143055103) is 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid is CCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(C(=O)O)c(C)c2)cc1C)CC.
What is the InChIKey of 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid?
The InChIKey is QPXDXXFZRNJOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O3/c1-7-16-27(31,8-2)17-15-22-11-12-23(18-20(22)5)28(9-3,10-4)24-13-14-25(26(29)30)21(6)19-24/h11-14,18-19,31H,7-10,16H2,1-6H3,(H,29,30).
What are the key properties of 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid?
4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid has a molecular weight of 420.59 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 143055103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).