heptyl 3-(prop-2-enoxycarbonylamino)propanoate

C14H25NO4 — CID 91691251

IUPACheptyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCC
InChIInChI=1S/C14H25NO4/c1-3-5-6-7-8-12-18-13(16)9-10-15-14(17)19-11-4-2/h4H,2-3,5-12H2,1H3,(H,15,17)
InChIKeyRCTAKIGNHOORQU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.80
Rot. Bonds11

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

heptyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91691251) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is heptyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameheptyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91691251
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameheptyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCC
InChIInChI=1S/C14H25NO4/c1-3-5-6-7-8-12-18-13(16)9-10-15-14(17)19-11-4-2/h4H,2-3,5-12H2,1H3,(H,15,17)
InChIKeyRCTAKIGNHOORQU-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.80
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'}

Analyze heptyl 3-(prop-2-enoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

beta-Alanine, N-allyloxycarbonyl-, hexyl ester
CID 91691234
beta-Alanine, N-allyloxycarbonyl-, nonyl ester
CID 91691235
beta-Alanine, N-allyloxycarbonyl-, undecyl ester
CID 91691269
beta-Alanine, N-allyloxycarbonyl-, octyl ester
CID 91691270
beta-Alanine, N-allyloxycarbonyl-, decyl ester
CID 91691271
beta-Alanine, N-allyloxycarbonyl-, pentadecyl ester
CID 91691274
beta-Alanine, N-allyloxycarbonyl-, allyl ester
CID 91691278
beta-Alanine, N-allyloxycarbonyl-, dodecyl ester
CID 91691300
beta-Alanine, N-allyloxycarbonyl-, tetradecyl ester
CID 91691302
beta-Alanine, N-allyloxycarbonyl-, hexadecyl ester
CID 91709755
beta-Alanine, N-allyloxycarbonyl-, octadecyl ester
CID 91709758
beta-Alanine, N-allyloxycarbonyl-, heptadecyl ester
CID 91742648

Frequently Asked Questions

What is the IUPAC name of heptyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of heptyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91691251) is heptyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for heptyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for heptyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is RCTAKIGNHOORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-5-6-7-8-12-18-13(16)9-10-15-14(17)19-11-4-2/h4H,2-3,5-12H2,1H3,(H,15,17).
What are the key properties of heptyl 3-(prop-2-enoxycarbonylamino)propanoate?
heptyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 271.36 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91691251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).