3-(prop-2-enoylamino)tridecanoic acid

C16H29NO3 — CID 21287612

IUPAC3-(prop-2-enoylamino)tridecanoic acid
SMILESC=CC(=O)NC(CCCCCCCCCC)CC(=O)O
InChIInChI=1S/C16H29NO3/c1-3-5-6-7-8-9-10-11-12-14(13-16(19)20)17-15(18)4-2/h4,14H,2-3,5-13H2,1H3,(H,17,18)(H,19,20)
InChIKeyUVCPUXCNMILMTH-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.66
Rot. Bonds13

About 3-(prop-2-enoylamino)tridecanoic acid

3-(prop-2-enoylamino)tridecanoic acid (PubChem CID 21287612) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)tridecanoic acid.

Molecular Properties

Compound Name3-(prop-2-enoylamino)tridecanoic acid
PubChem CID21287612
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name3-(prop-2-enoylamino)tridecanoic acid
SMILESC=CC(=O)NC(CCCCCCCCCC)CC(=O)O
InChIInChI=1S/C16H29NO3/c1-3-5-6-7-8-9-10-11-12-14(13-16(19)20)17-15(18)4-2/h4,14H,2-3,5-13H2,1H3,(H,17,18)(H,19,20)
InChIKeyUVCPUXCNMILMTH-UHFFFAOYSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)tridecanoic acid?
The IUPAC name of 3-(prop-2-enoylamino)tridecanoic acid (CID 21287612) is 3-(prop-2-enoylamino)tridecanoic acid.
What is the SMILES notation for 3-(prop-2-enoylamino)tridecanoic acid?
The canonical SMILES for 3-(prop-2-enoylamino)tridecanoic acid is C=CC(=O)NC(CCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-(prop-2-enoylamino)tridecanoic acid?
The InChIKey is UVCPUXCNMILMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-3-5-6-7-8-9-10-11-12-14(13-16(19)20)17-15(18)4-2/h4,14H,2-3,5-13H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(prop-2-enoylamino)tridecanoic acid?
3-(prop-2-enoylamino)tridecanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)tridecanoic acid is sourced from PubChem (CID 21287612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).