1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

C20H34O4 — CID 69473863

IUPAC1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OC
InChIInChI=1S/C20H34O4/c1-3-4-5-6-7-8-9-10-13-16-24-20(22)18-15-12-11-14-17(18)19(21)23-2/h11-12,17-18H,3-10,13-16H2,1-2H3
InChIKeyOIQOITUDNZNSFU-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.82
Rot. Bonds12

About 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69473863) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69473863
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OC
InChIInChI=1S/C20H34O4/c1-3-4-5-6-7-8-9-10-13-16-24-20(22)18-15-12-11-14-17(18)19(21)23-2/h11-12,17-18H,3-10,13-16H2,1-2H3
InChIKeyOIQOITUDNZNSFU-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712071
2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712194
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (CID 69473863) is 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is OIQOITUDNZNSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-4-5-6-7-8-9-10-13-16-24-20(22)18-15-12-11-14-17(18)19(21)23-2/h11-12,17-18H,3-10,13-16H2,1-2H3.
What are the key properties of 1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 338.49 g/mol, XLogP of 4.82, 12 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-undecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69473863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).