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

C18H32O4 — CID 90773254

IUPAC3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C18H32O4/c1-14(2)9-6-4-5-7-12-22-18(20)16-11-8-10-15(13-16)17(19)21-3/h14-16H,4-13H2,1-3H3
InChIKeyYQCJVWQKHVIPRN-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.12
Rot. Bonds9

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

3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate (PubChem CID 90773254) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
PubChem CID90773254
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C18H32O4/c1-14(2)9-6-4-5-7-12-22-18(20)16-11-8-10-15(13-16)17(19)21-3/h14-16H,4-13H2,1-3H3
InChIKeyYQCJVWQKHVIPRN-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
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
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
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-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91407609
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

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate (CID 90773254) is 3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate is COC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1.
What is the InChIKey of 3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is YQCJVWQKHVIPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-14(2)9-6-4-5-7-12-22-18(20)16-11-8-10-15(13-16)17(19)21-3/h14-16H,4-13H2,1-3H3.
What are the key properties of 3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 312.45 g/mol, XLogP of 4.12, 9 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-(7-methyloctyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 90773254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).