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

C25H46O4 — CID 90824609

IUPAC1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C25H46O4/c1-4-5-6-7-9-12-18-28-24(26)22-16-14-17-23(20-22)25(27)29-19-13-10-8-11-15-21(2)3/h21-23H,4-20H2,1-3H3
InChIKeyBWODHJYNEWBBNQ-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.85
Rot. Bonds16

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

1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate (PubChem CID 90824609) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
PubChem CID90824609
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C25H46O4/c1-4-5-6-7-9-12-18-28-24(26)22-16-14-17-23(20-22)25(27)29-19-13-10-8-11-15-21(2)3/h21-23H,4-20H2,1-3H3
InChIKeyBWODHJYNEWBBNQ-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(7-methyloctyl) 3-O-octyl 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-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
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
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 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate (CID 90824609) is 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate is CCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1.
What is the InChIKey of 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate?
The InChIKey is BWODHJYNEWBBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-5-6-7-9-12-18-28-24(26)22-16-14-17-23(20-22)25(27)29-19-13-10-8-11-15-21(2)3/h21-23H,4-20H2,1-3H3.
What are the key properties of 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate?
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate has a molecular weight of 410.64 g/mol, XLogP of 6.85, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 90824609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).