dodecyl 2-(2-chloroethoxycarbonylamino)propanoate

C18H34ClNO4 — CID 91720984

IUPACdodecyl 2-(2-chloroethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCCCl
InChIInChI=1S/C18H34ClNO4/c1-3-4-5-6-7-8-9-10-11-12-14-23-17(21)16(2)20-18(22)24-15-13-19/h16H,3-15H2,1-2H3,(H,20,22)
InChIKeyATHVJBSGUIKWBA-UHFFFAOYSA-N
MW363.93 g/mol
LogP4.80
Rot. Bonds15

About dodecyl 2-(2-chloroethoxycarbonylamino)propanoate

dodecyl 2-(2-chloroethoxycarbonylamino)propanoate (PubChem CID 91720984) has the molecular formula C18H34ClNO4 and a molecular weight of 363.93 g/mol. Its IUPAC name is dodecyl 2-(2-chloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namedodecyl 2-(2-chloroethoxycarbonylamino)propanoate
PubChem CID91720984
Molecular FormulaC18H34ClNO4
Molecular Weight363.93 g/mol
Exact Mass363.22
IUPAC Namedodecyl 2-(2-chloroethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCCCl
InChIInChI=1S/C18H34ClNO4/c1-3-4-5-6-7-8-9-10-11-12-14-23-17(21)16(2)20-18(22)24-15-13-19/h16H,3-15H2,1-2H3,(H,20,22)
InChIKeyATHVJBSGUIKWBA-UHFFFAOYSA-N
XLogP4.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
octyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727226
hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
octyl 2-(5-chloropentanoylamino)propanoate
CID 91692214
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(2-chloroethoxycarbonylamino)propanoate?
The IUPAC name of dodecyl 2-(2-chloroethoxycarbonylamino)propanoate (CID 91720984) is dodecyl 2-(2-chloroethoxycarbonylamino)propanoate.
What is the SMILES notation for dodecyl 2-(2-chloroethoxycarbonylamino)propanoate?
The canonical SMILES for dodecyl 2-(2-chloroethoxycarbonylamino)propanoate is CCCCCCCCCCCCOC(=O)C(C)NC(=O)OCCCl.
What is the InChIKey of dodecyl 2-(2-chloroethoxycarbonylamino)propanoate?
The InChIKey is ATHVJBSGUIKWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34ClNO4/c1-3-4-5-6-7-8-9-10-11-12-14-23-17(21)16(2)20-18(22)24-15-13-19/h16H,3-15H2,1-2H3,(H,20,22).
What are the key properties of dodecyl 2-(2-chloroethoxycarbonylamino)propanoate?
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate has a molecular weight of 363.93 g/mol, XLogP of 4.80, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(2-chloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 91720984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).