1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate

C18H32O4 — CID 91291742

IUPAC1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C18H32O4/c1-14(2)10-6-4-5-9-13-22-18(20)16-12-8-7-11-15(16)17(19)21-3/h14-16H,4-13H2,1-3H3
InChIKeyDZQRNBARHQFMCQ-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.12
Rot. Bonds9

About 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate

1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91291742) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
PubChem CID91291742
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C18H32O4/c1-14(2)10-6-4-5-9-13-22-18(20)16-12-8-7-11-15(16)17(19)21-3/h14-16H,4-13H2,1-3H3
InChIKeyDZQRNBARHQFMCQ-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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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate (CID 91291742) is 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate is COC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is DZQRNBARHQFMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-14(2)10-6-4-5-9-13-22-18(20)16-12-8-7-11-15(16)17(19)21-3/h14-16H,4-13H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-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 1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91291742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).