tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate

C30H56O5 — CID 140892359

IUPACtetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCC(OCCOC2CCCCC2)CC1OC
InChIInChI=1S/C30H56O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-35-30(31)28-21-20-27(25-29(28)32-2)34-24-23-33-26-18-15-14-16-19-26/h26-29H,3-25H2,1-2H3
InChIKeyZZSIMDFWVJRUMM-UHFFFAOYSA-N
MW496.77 g/mol
LogP7.78
Rot. Bonds20

About tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate

tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate (PubChem CID 140892359) has the molecular formula C30H56O5 and a molecular weight of 496.77 g/mol. Its IUPAC name is tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate
PubChem CID140892359
Molecular FormulaC30H56O5
Molecular Weight496.77 g/mol
Exact Mass496.41
IUPAC Nametetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCC(OCCOC2CCCCC2)CC1OC
InChIInChI=1S/C30H56O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-35-30(31)28-21-20-27(25-29(28)32-2)34-24-23-33-26-18-15-14-16-19-26/h26-29H,3-25H2,1-2H3
InChIKeyZZSIMDFWVJRUMM-UHFFFAOYSA-N
XLogP7.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 57.78
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

nonyl 4-(2-cyclohexyloxyethoxy)cyclohexane-1-carboxylate
CID 140892346
undecyl 4-(2-cyclohexyloxyethoxy)-2,5-dimethylcyclohexane-1-carboxylate
CID 140892376
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644

Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate?
The IUPAC name of tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate (CID 140892359) is tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate?
The canonical SMILES for tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCC(OCCOC2CCCCC2)CC1OC.
What is the InChIKey of tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate?
The InChIKey is ZZSIMDFWVJRUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-35-30(31)28-21-20-27(25-29(28)32-2)34-24-23-33-26-18-15-14-16-19-26/h26-29H,3-25H2,1-2H3.
What are the key properties of tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate?
tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate has a molecular weight of 496.77 g/mol, XLogP of 7.78, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-(2-cyclohexyloxyethoxy)-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 140892359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).