heptyl 3-(3-methylbut-2-enoylamino)propanoate

C15H27NO3 — CID 91698273

IUPACheptyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C15H27NO3/c1-4-5-6-7-8-11-19-15(18)9-10-16-14(17)12-13(2)3/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyLIIAZXYMSXEAJJ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.97
Rot. Bonds10

About heptyl 3-(3-methylbut-2-enoylamino)propanoate

heptyl 3-(3-methylbut-2-enoylamino)propanoate (PubChem CID 91698273) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is heptyl 3-(3-methylbut-2-enoylamino)propanoate.

Molecular Properties

Compound Nameheptyl 3-(3-methylbut-2-enoylamino)propanoate
PubChem CID91698273
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameheptyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C15H27NO3/c1-4-5-6-7-8-11-19-15(18)9-10-16-14(17)12-13(2)3/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyLIIAZXYMSXEAJJ-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze heptyl 3-(3-methylbut-2-enoylamino)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-acryloyl-, hexyl ester
CID 91725891
beta-Alanine, N-(3-methylbut-2-enoyl)-, octyl ester
CID 91697915
beta-Alanine, N-(3-methylbut-2-enoyl)-, dodecyl ester
CID 91697916
beta-Alanine, N-(3-methylbut-2-enoyl)-, tetradecyl ester
CID 91698271
beta-Alanine, N-(3-methylbut-2-enoyl)-, hexadecyl ester
CID 91698272
beta-Alanine, N-(3-methylbut-2-enoyl)-, pentadecyl ester
CID 91698274
beta-Alanine, N-acryloyl-, tetradecyl ester
CID 91712851
beta-Alanine, N-acryloyl-, pentadecyl ester
CID 91712852
beta-Alanine, N-acryloyl-, hexadecyl ester
CID 91712853
beta-Alanine, N-acryloyl-, heptadecyl ester
CID 91712855
beta-Alanine, N-acryloyl-, octadecyl ester
CID 91712858
beta-Alanine, N-acryloyl-, octyl ester
CID 91732805

Frequently Asked Questions

What is the IUPAC name of heptyl 3-(3-methylbut-2-enoylamino)propanoate?
The IUPAC name of heptyl 3-(3-methylbut-2-enoylamino)propanoate (CID 91698273) is heptyl 3-(3-methylbut-2-enoylamino)propanoate.
What is the SMILES notation for heptyl 3-(3-methylbut-2-enoylamino)propanoate?
The canonical SMILES for heptyl 3-(3-methylbut-2-enoylamino)propanoate is CCCCCCCOC(=O)CCNC(=O)C=C(C)C.
What is the InChIKey of heptyl 3-(3-methylbut-2-enoylamino)propanoate?
The InChIKey is LIIAZXYMSXEAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-5-6-7-8-11-19-15(18)9-10-16-14(17)12-13(2)3/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of heptyl 3-(3-methylbut-2-enoylamino)propanoate?
heptyl 3-(3-methylbut-2-enoylamino)propanoate has a molecular weight of 269.38 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-(3-methylbut-2-enoylamino)propanoate is sourced from PubChem (CID 91698273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).