2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid

C26H36O3S — CID 10365302

IUPAC2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid
SMILESCCC(CC)(c1ccc(C(=O)O)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1
InChIInChI=1S/C26H36O3S/c1-9-26(10-2,19-11-12-20(24(28)29)16(3)13-19)22-15-17(4)21(30-22)14-18(5)23(27)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H,28,29)
InChIKeyPZQFYKYCTZYNEE-UHFFFAOYSA-N
MW428.64 g/mol
LogP6.96
Rot. Bonds8

About 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid

2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid (PubChem CID 10365302) has the molecular formula C26H36O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid
PubChem CID10365302
Molecular FormulaC26H36O3S
Molecular Weight428.64 g/mol
Exact Mass428.24
IUPAC Name2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid
SMILESCCC(CC)(c1ccc(C(=O)O)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1
InChIInChI=1S/C26H36O3S/c1-9-26(10-2,19-11-12-20(24(28)29)16(3)13-19)22-15-17(4)21(30-22)14-18(5)23(27)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H,28,29)
InChIKeyPZQFYKYCTZYNEE-UHFFFAOYSA-N
XLogP6.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid?
The IUPAC name of 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid (CID 10365302) is 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid is CCC(CC)(c1ccc(C(=O)O)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1.
What is the InChIKey of 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid?
The InChIKey is PZQFYKYCTZYNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3S/c1-9-26(10-2,19-11-12-20(24(28)29)16(3)13-19)22-15-17(4)21(30-22)14-18(5)23(27)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H,28,29).
What are the key properties of 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid?
2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid has a molecular weight of 428.64 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid is sourced from PubChem (CID 10365302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).