decyl 2-(prop-2-enoxycarbonylamino)propanoate

C17H31NO4 — CID 6422695

IUPACdecyl 2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C17H31NO4/c1-4-6-7-8-9-10-11-12-14-21-16(19)15(3)18-17(20)22-13-5-2/h5,15H,2,4,6-14H2,1,3H3,(H,18,20)
InChIKeyCLMCSPWIXNDEFR-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.97
Rot. Bonds13

About decyl 2-(prop-2-enoxycarbonylamino)propanoate

decyl 2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 6422695) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is decyl 2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namedecyl 2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID6422695
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Namedecyl 2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C17H31NO4/c1-4-6-7-8-9-10-11-12-14-21-16(19)15(3)18-17(20)22-13-5-2/h5,15H,2,4,6-14H2,1,3H3,(H,18,20)
InChIKeyCLMCSPWIXNDEFR-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

l-Norvaline, N-allyloxycarbonyl-, ethyl ester
CID 91722481
l-Alanine, N-ethoxycarbonyl-, octyl ester
CID 6422311
l-Alanine, N-ethoxycarbonyl-, nonyl ester
CID 6422312
l-Alanine, N-ethoxycarbonyl-, decyl ester
CID 6422314
l-Alanine, N-ethoxycarbonyl-, dodecyl ester
CID 6422315
l-Alanine, N-ethoxycarbonyl-, tridecyl ester
CID 6422316
l-Alanine, N-ethoxycarbonyl-, tetradecyl ester
CID 6422317
l-Alanine, N-ethoxycarbonyl-, pentadecyl ester
CID 6422318
l-Alanine, N-ethoxycarbonyl-, hexadecyl ester
CID 6422319
l-Alanine, N-ethoxycarbonyl-, heptadecyl ester
CID 6422320
l-Alanine, N-ethoxycarbonyl-, octadecyl ester
CID 6422321
l-Alanine, N-allyloxycarbonyl-, nonyl ester
CID 6422694

Frequently Asked Questions

What is the IUPAC name of decyl 2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of decyl 2-(prop-2-enoxycarbonylamino)propanoate (CID 6422695) is decyl 2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for decyl 2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for decyl 2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NC(C)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is CLMCSPWIXNDEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-4-6-7-8-9-10-11-12-14-21-16(19)15(3)18-17(20)22-13-5-2/h5,15H,2,4,6-14H2,1,3H3,(H,18,20).
What are the key properties of decyl 2-(prop-2-enoxycarbonylamino)propanoate?
decyl 2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 313.44 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 6422695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).