2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate

C25H46O5 — CID 91721705

IUPAC2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCOC
InChIInChI=1S/C25H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-29-24(26)22-17-14-15-18-23(22)25(27)30-21-20-28-2/h22-23H,3-21H2,1-2H3
InChIKeyKBUFKXWHGUVOAA-UHFFFAOYSA-N
MW426.64 g/mol
LogP6.23
Rot. Bonds18

About 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate

2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate (PubChem CID 91721705) has the molecular formula C25H46O5 and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
PubChem CID91721705
Molecular FormulaC25H46O5
Molecular Weight426.64 g/mol
Exact Mass426.33
IUPAC Name2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCOC
InChIInChI=1S/C25H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-29-24(26)22-17-14-15-18-23(22)25(27)30-21-20-28-2/h22-23H,3-21H2,1-2H3
InChIKeyKBUFKXWHGUVOAA-UHFFFAOYSA-N
XLogP6.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate (CID 91721705) is 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCOC.
What is the InChIKey of 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate?
The InChIKey is KBUFKXWHGUVOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-29-24(26)22-17-14-15-18-23(22)25(27)30-21-20-28-2/h22-23H,3-21H2,1-2H3.
What are the key properties of 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate?
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate has a molecular weight of 426.64 g/mol, XLogP of 6.23, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91721705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).