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

C16H29NO3 — CID 91697915

IUPACoctyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C16H29NO3/c1-4-5-6-7-8-9-12-20-16(19)10-11-17-15(18)13-14(2)3/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyRJGHMGYFMHNHKK-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.36
Rot. Bonds11

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

octyl 3-(3-methylbut-2-enoylamino)propanoate (PubChem CID 91697915) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is octyl 3-(3-methylbut-2-enoylamino)propanoate.

Molecular Properties

Compound Nameoctyl 3-(3-methylbut-2-enoylamino)propanoate
PubChem CID91697915
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameoctyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C16H29NO3/c1-4-5-6-7-8-9-12-20-16(19)10-11-17-15(18)13-14(2)3/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyRJGHMGYFMHNHKK-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.36
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'}

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Related Compounds

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)-, heptyl ester
CID 91698273
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
beta-Alanine, N-acryloyl-, decyl ester
CID 91736379

Frequently Asked Questions

What is the IUPAC name of octyl 3-(3-methylbut-2-enoylamino)propanoate?
The IUPAC name of octyl 3-(3-methylbut-2-enoylamino)propanoate (CID 91697915) is octyl 3-(3-methylbut-2-enoylamino)propanoate.
What is the SMILES notation for octyl 3-(3-methylbut-2-enoylamino)propanoate?
The canonical SMILES for octyl 3-(3-methylbut-2-enoylamino)propanoate is CCCCCCCCOC(=O)CCNC(=O)C=C(C)C.
What is the InChIKey of octyl 3-(3-methylbut-2-enoylamino)propanoate?
The InChIKey is RJGHMGYFMHNHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-12-20-16(19)10-11-17-15(18)13-14(2)3/h13H,4-12H2,1-3H3,(H,17,18).
What are the key properties of octyl 3-(3-methylbut-2-enoylamino)propanoate?
octyl 3-(3-methylbut-2-enoylamino)propanoate has a molecular weight of 283.41 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(3-methylbut-2-enoylamino)propanoate is sourced from PubChem (CID 91697915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).