decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate

C26H49NO3 — CID 593125

IUPACdecyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCCC1C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C26H49NO3/c1-6-7-8-9-10-11-12-15-18-30-26(29)24-17-14-13-16-23(24)25(28)27(19-21(2)3)20-22(4)5/h21-24H,6-20H2,1-5H3
InChIKeySKYKMBQOFKIAML-UHFFFAOYSA-N
MW423.68 g/mol
LogP6.62
Rot. Bonds15

About decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate

decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 593125) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namedecyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID593125
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Namedecyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCCC1C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C26H49NO3/c1-6-7-8-9-10-11-12-15-18-30-26(29)24-17-14-13-16-23(24)25(28)27(19-21(2)3)20-22(4)5/h21-24H,6-20H2,1-5H3
InChIKeySKYKMBQOFKIAML-UHFFFAOYSA-N
XLogP6.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680

Frequently Asked Questions

What is the IUPAC name of decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate (CID 593125) is decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate is CCCCCCCCCCOC(=O)C1CCCCC1C(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is SKYKMBQOFKIAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO3/c1-6-7-8-9-10-11-12-15-18-30-26(29)24-17-14-13-16-23(24)25(28)27(19-21(2)3)20-22(4)5/h21-24H,6-20H2,1-5H3.
What are the key properties of decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate?
decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 423.68 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 593125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).