bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate

C17H30O4 — CID 66938497

IUPACbis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate
SMILESCC(C)COC(=O)C1CC(C)CC(C(=O)OCC(C)C)C1
InChIInChI=1S/C17H30O4/c1-11(2)9-20-16(18)14-6-13(5)7-15(8-14)17(19)21-10-12(3)4/h11-15H,6-10H2,1-5H3
InChIKeyZFTRCKWBRPOUOS-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.44
Rot. Bonds6

About bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate

bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate (PubChem CID 66938497) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate
PubChem CID66938497
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namebis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate
SMILESCC(C)COC(=O)C1CC(C)CC(C(=O)OCC(C)C)C1
InChIInChI=1S/C17H30O4/c1-11(2)9-20-16(18)14-6-13(5)7-15(8-14)17(19)21-10-12(3)4/h11-15H,6-10H2,1-5H3
InChIKeyZFTRCKWBRPOUOS-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate (CID 66938497) is bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate is CC(C)COC(=O)C1CC(C)CC(C(=O)OCC(C)C)C1.
What is the InChIKey of bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate?
The InChIKey is ZFTRCKWBRPOUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(2)9-20-16(18)14-6-13(5)7-15(8-14)17(19)21-10-12(3)4/h11-15H,6-10H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate?
bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate has a molecular weight of 298.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 5-methylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66938497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).