bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate

C19H34O4 — CID 20552016

IUPACbis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate
SMILESCC(C)CCOC(=O)C1CCCCC1(C)C(=O)OCCC(C)C
InChIInChI=1S/C19H34O4/c1-14(2)9-12-22-17(20)16-8-6-7-11-19(16,5)18(21)23-13-10-15(3)4/h14-16H,6-13H2,1-5H3
InChIKeyULVQVJMQJHJAMN-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.36
Rot. Bonds8

About bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate

bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate (PubChem CID 20552016) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate
PubChem CID20552016
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namebis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate
SMILESCC(C)CCOC(=O)C1CCCCC1(C)C(=O)OCCC(C)C
InChIInChI=1S/C19H34O4/c1-14(2)9-12-22-17(20)16-8-6-7-11-19(16,5)18(21)23-13-10-15(3)4/h14-16H,6-13H2,1-5H3
InChIKeyULVQVJMQJHJAMN-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate (CID 20552016) is bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate is CC(C)CCOC(=O)C1CCCCC1(C)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is ULVQVJMQJHJAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-14(2)9-12-22-17(20)16-8-6-7-11-19(16,5)18(21)23-13-10-15(3)4/h14-16H,6-13H2,1-5H3.
What are the key properties of bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate?
bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 326.48 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 1-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 20552016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).