3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate

C17H30O4 — CID 66984045

IUPAC3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
SMILESCC(C)CCOC(=O)C1CCCC(C(=O)OCC(C)C)C1
InChIInChI=1S/C17H30O4/c1-12(2)8-9-20-16(18)14-6-5-7-15(10-14)17(19)21-11-13(3)4/h12-15H,5-11H2,1-4H3
InChIKeyOAIBMOYDQBPCSA-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.58
Rot. Bonds7

About 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate

3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate (PubChem CID 66984045) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
PubChem CID66984045
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
SMILESCC(C)CCOC(=O)C1CCCC(C(=O)OCC(C)C)C1
InChIInChI=1S/C17H30O4/c1-12(2)8-9-20-16(18)14-6-5-7-15(10-14)17(19)21-11-13(3)4/h12-15H,5-11H2,1-4H3
InChIKeyOAIBMOYDQBPCSA-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66983681
bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
CID 172819323
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983923
tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate
CID 66984673
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365
3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
CID 90786566
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate (CID 66984045) is 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate is CC(C)CCOC(=O)C1CCCC(C(=O)OCC(C)C)C1.
What is the InChIKey of 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is OAIBMOYDQBPCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(2)8-9-20-16(18)14-6-5-7-15(10-14)17(19)21-11-13(3)4/h12-15H,5-11H2,1-4H3.
What are the key properties of 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate?
3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 298.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66984045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).