3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate

C12H20O4 — CID 66983427

IUPAC3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
SMILESCCCOC(=O)C1CCCC(C(=O)OC)C1
InChIInChI=1S/C12H20O4/c1-3-7-16-12(14)10-6-4-5-9(8-10)11(13)15-2/h9-10H,3-8H2,1-2H3
InChIKeyYDCUAMCIHUDQOG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds4

About 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate

3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate (PubChem CID 66983427) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
PubChem CID66983427
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
SMILESCCCOC(=O)C1CCCC(C(=O)OC)C1
InChIInChI=1S/C12H20O4/c1-3-7-16-12(14)10-6-4-5-9(8-10)11(13)15-2/h9-10H,3-8H2,1-2H3
InChIKeyYDCUAMCIHUDQOG-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 90773254
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate (CID 66983427) is 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate is CCCOC(=O)C1CCCC(C(=O)OC)C1.
What is the InChIKey of 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate?
The InChIKey is YDCUAMCIHUDQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-7-16-12(14)10-6-4-5-9(8-10)11(13)15-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate?
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66983427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).