octyl 2-(cyclohexanecarbonylamino)propanoate

C18H33NO3 — CID 6420546

IUPACoctyl 2-(cyclohexanecarbonylamino)propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)C1CCCCC1
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-7-11-14-22-18(21)15(2)19-17(20)16-12-9-8-10-13-16/h15-16H,3-14H2,1-2H3,(H,19,20)
InChIKeyJVDFWYDSXXDVBQ-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.98
Rot. Bonds10

About octyl 2-(cyclohexanecarbonylamino)propanoate

octyl 2-(cyclohexanecarbonylamino)propanoate (PubChem CID 6420546) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is octyl 2-(cyclohexanecarbonylamino)propanoate.

Molecular Properties

Compound Nameoctyl 2-(cyclohexanecarbonylamino)propanoate
PubChem CID6420546
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nameoctyl 2-(cyclohexanecarbonylamino)propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)C1CCCCC1
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-7-11-14-22-18(21)15(2)19-17(20)16-12-9-8-10-13-16/h15-16H,3-14H2,1-2H3,(H,19,20)
InChIKeyJVDFWYDSXXDVBQ-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 2-(cyclohexanecarbonylamino)propanoate?
The IUPAC name of octyl 2-(cyclohexanecarbonylamino)propanoate (CID 6420546) is octyl 2-(cyclohexanecarbonylamino)propanoate.
What is the SMILES notation for octyl 2-(cyclohexanecarbonylamino)propanoate?
The canonical SMILES for octyl 2-(cyclohexanecarbonylamino)propanoate is CCCCCCCCOC(=O)C(C)NC(=O)C1CCCCC1.
What is the InChIKey of octyl 2-(cyclohexanecarbonylamino)propanoate?
The InChIKey is JVDFWYDSXXDVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-3-4-5-6-7-11-14-22-18(21)15(2)19-17(20)16-12-9-8-10-13-16/h15-16H,3-14H2,1-2H3,(H,19,20).
What are the key properties of octyl 2-(cyclohexanecarbonylamino)propanoate?
octyl 2-(cyclohexanecarbonylamino)propanoate has a molecular weight of 311.47 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(cyclohexanecarbonylamino)propanoate is sourced from PubChem (CID 6420546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).