decyl 3-(propoxycarbonylamino)butanoate

C18H35NO4 — CID 91714376

IUPACdecyl 3-(propoxycarbonylamino)butanoate
SMILESCCCCCCCCCCOC(=O)CC(C)NC(=O)OCCC
InChIInChI=1S/C18H35NO4/c1-4-6-7-8-9-10-11-12-14-22-17(20)15-16(3)19-18(21)23-13-5-2/h16H,4-15H2,1-3H3,(H,19,21)
InChIKeyCFVUXDISPQXLDK-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.59
Rot. Bonds14

About decyl 3-(propoxycarbonylamino)butanoate

decyl 3-(propoxycarbonylamino)butanoate (PubChem CID 91714376) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is decyl 3-(propoxycarbonylamino)butanoate.

Molecular Properties

Compound Namedecyl 3-(propoxycarbonylamino)butanoate
PubChem CID91714376
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Namedecyl 3-(propoxycarbonylamino)butanoate
SMILESCCCCCCCCCCOC(=O)CC(C)NC(=O)OCCC
InChIInChI=1S/C18H35NO4/c1-4-6-7-8-9-10-11-12-14-22-17(20)15-16(3)19-18(21)23-13-5-2/h16H,4-15H2,1-3H3,(H,19,21)
InChIKeyCFVUXDISPQXLDK-UHFFFAOYSA-N
XLogP4.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746
decyl 3-(2-ethylhexoxycarbonylamino)butanoate
CID 91737898
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
nonyl 3-methylbutanoate
CID 5463914
butyl 3-(2-ethylhexoxycarbonylamino)butanoate
CID 91722834
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
dodecyl 3-hydroxybutanoate
CID 18955122

Frequently Asked Questions

What is the IUPAC name of decyl 3-(propoxycarbonylamino)butanoate?
The IUPAC name of decyl 3-(propoxycarbonylamino)butanoate (CID 91714376) is decyl 3-(propoxycarbonylamino)butanoate.
What is the SMILES notation for decyl 3-(propoxycarbonylamino)butanoate?
The canonical SMILES for decyl 3-(propoxycarbonylamino)butanoate is CCCCCCCCCCOC(=O)CC(C)NC(=O)OCCC.
What is the InChIKey of decyl 3-(propoxycarbonylamino)butanoate?
The InChIKey is CFVUXDISPQXLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-4-6-7-8-9-10-11-12-14-22-17(20)15-16(3)19-18(21)23-13-5-2/h16H,4-15H2,1-3H3,(H,19,21).
What are the key properties of decyl 3-(propoxycarbonylamino)butanoate?
decyl 3-(propoxycarbonylamino)butanoate has a molecular weight of 329.48 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-(propoxycarbonylamino)butanoate is sourced from PubChem (CID 91714376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).