heptyl 2-(prop-2-enoxycarbonylamino)pentanoate

C16H29NO4 — CID 91722484

IUPACheptyl 2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CCC)C(=O)OCCCCCCC
InChIInChI=1S/C16H29NO4/c1-4-7-8-9-10-13-20-15(18)14(11-5-2)17-16(19)21-12-6-3/h6,14H,3-5,7-13H2,1-2H3,(H,17,19)
InChIKeyAPXUBURHNLDVLG-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.58
Rot. Bonds12

About heptyl 2-(prop-2-enoxycarbonylamino)pentanoate

heptyl 2-(prop-2-enoxycarbonylamino)pentanoate (PubChem CID 91722484) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is heptyl 2-(prop-2-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameheptyl 2-(prop-2-enoxycarbonylamino)pentanoate
PubChem CID91722484
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameheptyl 2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CCC)C(=O)OCCCCCCC
InChIInChI=1S/C16H29NO4/c1-4-7-8-9-10-13-20-15(18)14(11-5-2)17-16(19)21-12-6-3/h6,14H,3-5,7-13H2,1-2H3,(H,17,19)
InChIKeyAPXUBURHNLDVLG-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.58
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 2-(prop-2-enoxycarbonylamino)pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The IUPAC name of heptyl 2-(prop-2-enoxycarbonylamino)pentanoate (CID 91722484) is heptyl 2-(prop-2-enoxycarbonylamino)pentanoate.
What is the SMILES notation for heptyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The canonical SMILES for heptyl 2-(prop-2-enoxycarbonylamino)pentanoate is C=CCOC(=O)NC(CCC)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The InChIKey is APXUBURHNLDVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-7-8-9-10-13-20-15(18)14(11-5-2)17-16(19)21-12-6-3/h6,14H,3-5,7-13H2,1-2H3,(H,17,19).
What are the key properties of heptyl 2-(prop-2-enoxycarbonylamino)pentanoate?
heptyl 2-(prop-2-enoxycarbonylamino)pentanoate has a molecular weight of 299.41 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(prop-2-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 91722484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).