methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate

C27H38O3S — CID 70994937

IUPACmethyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate
SMILESCCC(CC)(c1ccc(CCC(=O)C(C)(C)C)c(C(C)C)c1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C27H38O3S/c1-9-27(10-2,24-16-14-22(31-24)25(29)30-8)20-13-11-19(21(17-20)18(3)4)12-15-23(28)26(5,6)7/h11,13-14,16-18H,9-10,12,15H2,1-8H3
InChIKeySGMVRQGLBAWCPZ-UHFFFAOYSA-N
MW442.67 g/mol
LogP7.31
Rot. Bonds9

About methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate

methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate (PubChem CID 70994937) has the molecular formula C27H38O3S and a molecular weight of 442.67 g/mol. Its IUPAC name is methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate
PubChem CID70994937
Molecular FormulaC27H38O3S
Molecular Weight442.67 g/mol
Exact Mass442.25
IUPAC Namemethyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate
SMILESCCC(CC)(c1ccc(CCC(=O)C(C)(C)C)c(C(C)C)c1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C27H38O3S/c1-9-27(10-2,24-16-14-22(31-24)25(29)30-8)20-13-11-19(21(17-20)18(3)4)12-15-23(28)26(5,6)7/h11,13-14,16-18H,9-10,12,15H2,1-8H3
InChIKeySGMVRQGLBAWCPZ-UHFFFAOYSA-N
XLogP7.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate (CID 70994937) is methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate is CCC(CC)(c1ccc(CCC(=O)C(C)(C)C)c(C(C)C)c1)c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate?
The InChIKey is SGMVRQGLBAWCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3S/c1-9-27(10-2,24-16-14-22(31-24)25(29)30-8)20-13-11-19(21(17-20)18(3)4)12-15-23(28)26(5,6)7/h11,13-14,16-18H,9-10,12,15H2,1-8H3.
What are the key properties of methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate?
methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate has a molecular weight of 442.67 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70994937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).