bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate

C16H28O4 — CID 66930326

IUPACbis(2-methylpropyl) cyclohexane-1,3-dicarboxylate
SMILESCC(C)COC(=O)C1CCCC(C(=O)OCC(C)C)C1
InChIInChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-6-5-7-14(8-13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3
InChIKeyJZDRRLSAIHHWDY-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.19
Rot. Bonds6

About bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate

bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate (PubChem CID 66930326) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) cyclohexane-1,3-dicarboxylate
PubChem CID66930326
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namebis(2-methylpropyl) cyclohexane-1,3-dicarboxylate
SMILESCC(C)COC(=O)C1CCCC(C(=O)OCC(C)C)C1
InChIInChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-6-5-7-14(8-13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3
InChIKeyJZDRRLSAIHHWDY-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate (CID 66930326) is bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate is CC(C)COC(=O)C1CCCC(C(=O)OCC(C)C)C1.
What is the InChIKey of bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is JZDRRLSAIHHWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-6-5-7-14(8-13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3.
What are the key properties of bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate?
bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66930326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).