3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate

C19H34O4 — CID 91407609

IUPAC3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C19H34O4/c1-4-22-18(20)16-11-9-12-17(14-16)19(21)23-13-8-6-5-7-10-15(2)3/h15-17H,4-14H2,1-3H3
InChIKeyYNGIUAFVPROXHD-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.51
Rot. Bonds10

About 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate

3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate (PubChem CID 91407609) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
PubChem CID91407609
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C19H34O4/c1-4-22-18(20)16-11-9-12-17(14-16)19(21)23-13-8-6-5-7-10-15(2)3/h15-17H,4-14H2,1-3H3
InChIKeyYNGIUAFVPROXHD-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-O-ethyl 1-O-(7-methyloctyl) 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

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
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
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-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate (CID 91407609) is 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate is CCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1.
What is the InChIKey of 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is YNGIUAFVPROXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-22-18(20)16-11-9-12-17(14-16)19(21)23-13-8-6-5-7-10-15(2)3/h15-17H,4-14H2,1-3H3.
What are the key properties of 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 326.48 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 91407609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).