undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate

C28H52O4 — CID 140892376

IUPACundecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC(C)C(OCCOC2CCCCC2)CC1C
InChIInChI=1S/C28H52O4/c1-4-5-6-7-8-9-10-11-15-18-32-28(29)26-21-24(3)27(22-23(26)2)31-20-19-30-25-16-13-12-14-17-25/h23-27H,4-22H2,1-3H3
InChIKeySMWLKPGBFURROO-UHFFFAOYSA-N
MW452.72 g/mol
LogP7.48
Rot. Bonds16

About undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate

undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate (PubChem CID 140892376) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameundecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate
PubChem CID140892376
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Nameundecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC(C)C(OCCOC2CCCCC2)CC1C
InChIInChI=1S/C28H52O4/c1-4-5-6-7-8-9-10-11-15-18-32-28(29)26-21-24(3)27(22-23(26)2)31-20-19-30-25-16-13-12-14-17-25/h23-27H,4-22H2,1-3H3
InChIKeySMWLKPGBFURROO-UHFFFAOYSA-N
XLogP7.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 57.48
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

tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate
CID 140892359
nonyl 4-(2-cyclohexyloxyethoxy)cyclohexane-1-carboxylate
CID 140892346
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215

Frequently Asked Questions

What is the IUPAC name of undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate?
The IUPAC name of undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate (CID 140892376) is undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate is CCCCCCCCCCCOC(=O)C1CC(C)C(OCCOC2CCCCC2)CC1C.
What is the InChIKey of undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate?
The InChIKey is SMWLKPGBFURROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-4-5-6-7-8-9-10-11-15-18-32-28(29)26-21-24(3)27(22-23(26)2)31-20-19-30-25-16-13-12-14-17-25/h23-27H,4-22H2,1-3H3.
What are the key properties of undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate?
undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate has a molecular weight of 452.72 g/mol, XLogP of 7.48, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 140892376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).