4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid

C23H30O3S — CID 142836827

IUPAC4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid
SMILESCCC(CC)(c1ccc(C(=O)O)c(C)c1)c1cc(C)c(/C=C/C(C)(C)O)s1
InChIInChI=1S/C23H30O3S/c1-7-23(8-2,17-9-10-18(21(24)25)15(3)13-17)20-14-16(4)19(27-20)11-12-22(5,6)26/h9-14,26H,7-8H2,1-6H3,(H,24,25)/b12-11+
InChIKeyYFBOMOYKRGRKGR-VAWYXSNFSA-N
MW386.56 g/mol
LogP5.95
Rot. Bonds7

About 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid

4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid (PubChem CID 142836827) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid
PubChem CID142836827
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid
SMILESCCC(CC)(c1ccc(C(=O)O)c(C)c1)c1cc(C)c(/C=C/C(C)(C)O)s1
InChIInChI=1S/C23H30O3S/c1-7-23(8-2,17-9-10-18(21(24)25)15(3)13-17)20-14-16(4)19(27-20)11-12-22(5,6)26/h9-14,26H,7-8H2,1-6H3,(H,24,25)/b12-11+
InChIKeyYFBOMOYKRGRKGR-VAWYXSNFSA-N
XLogP5.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid
CID 10365302
methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate
CID 10321257
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
4-[3-[4-(3-hydroxy-3-methylbut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 69334425
4-[3-[4-(3-ethyl-3-hydroxyhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoic acid
CID 143055103
2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide
CID 10025564
5-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide
CID 10455992
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 10344800
2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic acid
CID 10323976
2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
CID 142923443
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid (CID 142836827) is 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid is CCC(CC)(c1ccc(C(=O)O)c(C)c1)c1cc(C)c(/C=C/C(C)(C)O)s1.
What is the InChIKey of 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid?
The InChIKey is YFBOMOYKRGRKGR-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H30O3S/c1-7-23(8-2,17-9-10-18(21(24)25)15(3)13-17)20-14-16(4)19(27-20)11-12-22(5,6)26/h9-14,26H,7-8H2,1-6H3,(H,24,25)/b12-11+.
What are the key properties of 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid?
4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid has a molecular weight of 386.56 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 142836827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).