3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate

C22H40O4 — CID 66984409

IUPAC3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCC(C)C)C1
InChIInChI=1S/C22H40O4/c1-4-5-15-25-21(23)19-13-11-14-20(17-19)22(24)26-16-10-8-6-7-9-12-18(2)3/h18-20H,4-17H2,1-3H3
InChIKeyPTFYEBVBBGHHNX-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.68
Rot. Bonds13

About 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate

3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate (PubChem CID 66984409) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
PubChem CID66984409
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCC(C)C)C1
InChIInChI=1S/C22H40O4/c1-4-5-15-25-21(23)19-13-11-14-20(17-19)22(24)26-16-10-8-6-7-9-12-18(2)3/h18-20H,4-17H2,1-3H3
InChIKeyPTFYEBVBBGHHNX-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-O-butyl 1-O-(8-methylnonyl) 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-(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-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-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91407609

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate (CID 66984409) is 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate is CCCCOC(=O)C1CCCC(C(=O)OCCCCCCCC(C)C)C1.
What is the InChIKey of 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is PTFYEBVBBGHHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-15-25-21(23)19-13-11-14-20(17-19)22(24)26-16-10-8-6-7-9-12-18(2)3/h18-20H,4-17H2,1-3H3.
What are the key properties of 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate?
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 368.56 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66984409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).