decyl 3-(prop-2-enoxycarbonylamino)propanoate

C17H31NO4 — CID 91691271

IUPACdecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C17H31NO4/c1-3-5-6-7-8-9-10-11-15-21-16(19)12-13-18-17(20)22-14-4-2/h4H,2-3,5-15H2,1H3,(H,18,20)
InChIKeySSETYSXJFCTLGT-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.97
Rot. Bonds14

About decyl 3-(prop-2-enoxycarbonylamino)propanoate

decyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91691271) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is decyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namedecyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91691271
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Namedecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C17H31NO4/c1-3-5-6-7-8-9-10-11-15-21-16(19)12-13-18-17(20)22-14-4-2/h4H,2-3,5-15H2,1H3,(H,18,20)
InChIKeySSETYSXJFCTLGT-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
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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Frequently Asked Questions

What is the IUPAC name of decyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of decyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91691271) is decyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for decyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for decyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is SSETYSXJFCTLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-3-5-6-7-8-9-10-11-15-21-16(19)12-13-18-17(20)22-14-4-2/h4H,2-3,5-15H2,1H3,(H,18,20).
What are the key properties of decyl 3-(prop-2-enoxycarbonylamino)propanoate?
decyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 313.44 g/mol, XLogP of 3.97, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91691271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).