methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate

C27H40O3S — CID 10321257

IUPACmethyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate
SMILESCCC(CC)(c1ccc(C(=O)OC)c(C)c1)c1cc(C)c(CCC(C)(O)C(C)(C)C)s1
InChIInChI=1S/C27H40O3S/c1-10-27(11-2,20-12-13-21(18(3)16-20)24(28)30-9)23-17-19(4)22(31-23)14-15-26(8,29)25(5,6)7/h12-13,16-17,29H,10-11,14-15H2,1-9H3
InChIKeyPLXMNWSJLDFOAJ-UHFFFAOYSA-N
MW444.68 g/mol
LogP6.99
Rot. Bonds8

About methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate

methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate (PubChem CID 10321257) has the molecular formula C27H40O3S and a molecular weight of 444.68 g/mol. Its IUPAC name is methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate
PubChem CID10321257
Molecular FormulaC27H40O3S
Molecular Weight444.68 g/mol
Exact Mass444.27
IUPAC Namemethyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate
SMILESCCC(CC)(c1ccc(C(=O)OC)c(C)c1)c1cc(C)c(CCC(C)(O)C(C)(C)C)s1
InChIInChI=1S/C27H40O3S/c1-10-27(11-2,20-12-13-21(18(3)16-20)24(28)30-9)23-17-19(4)22(31-23)14-15-26(8,29)25(5,6)7/h12-13,16-17,29H,10-11,14-15H2,1-9H3
InChIKeyPLXMNWSJLDFOAJ-UHFFFAOYSA-N
XLogP6.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate (CID 10321257) is methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate is CCC(CC)(c1ccc(C(=O)OC)c(C)c1)c1cc(C)c(CCC(C)(O)C(C)(C)C)s1.
What is the InChIKey of methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate?
The InChIKey is PLXMNWSJLDFOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3S/c1-10-27(11-2,20-12-13-21(18(3)16-20)24(28)30-9)23-17-19(4)22(31-23)14-15-26(8,29)25(5,6)7/h12-13,16-17,29H,10-11,14-15H2,1-9H3.
What are the key properties of methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate?
methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate has a molecular weight of 444.68 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate is sourced from PubChem (CID 10321257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).