2-[[(E)-hexadec-2-enoyl]amino]acetic acid

C18H33NO3 — CID 139292150

IUPAC2-[[(E)-hexadec-2-enoyl]amino]acetic acid
SMILESCCCCCCCCCCCCC/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14+
InChIKeyXPLOWAHHERZGRC-CCEZHUSRSA-N
MW311.47 g/mol
LogP4.44
Rot. Bonds15

About 2-[[(E)-hexadec-2-enoyl]amino]acetic acid

2-[[(E)-hexadec-2-enoyl]amino]acetic acid (PubChem CID 139292150) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[[(E)-hexadec-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-hexadec-2-enoyl]amino]acetic acid
PubChem CID139292150
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name2-[[(E)-hexadec-2-enoyl]amino]acetic acid
SMILESCCCCCCCCCCCCC/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14+
InChIKeyXPLOWAHHERZGRC-CCEZHUSRSA-N
XLogP4.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.44
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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Related Compounds

2-(dodec-2-enoylamino)acetic acid
CID 75296754
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
(E)-N-butyldec-2-enamide
CID 160628271
3-[[(E)-oct-2-enoyl]amino]propanoic acid
CID 101276344
(Z)-N-(2-methylpropyl)dec-2-enamide
CID 140519128
N-(2-sulfanylethyl)dec-2-enamide
CID 88633886
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
N-(2-methylbutyl)dodec-2-enamide
CID 163098446
undec-2-enoic acid
CID 519180
N-[2-(diethylamino)ethyl]dec-2-enamide
CID 123705769
bis(heptadec-2-enoic acid);zinc
CID 172555643

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-hexadec-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-hexadec-2-enoyl]amino]acetic acid (CID 139292150) is 2-[[(E)-hexadec-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-hexadec-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-hexadec-2-enoyl]amino]acetic acid is CCCCCCCCCCCCC/C=C/C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(E)-hexadec-2-enoyl]amino]acetic acid?
The InChIKey is XPLOWAHHERZGRC-CCEZHUSRSA-N. The full InChI is InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14+.
What are the key properties of 2-[[(E)-hexadec-2-enoyl]amino]acetic acid?
2-[[(E)-hexadec-2-enoyl]amino]acetic acid has a molecular weight of 311.47 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-hexadec-2-enoyl]amino]acetic acid is sourced from PubChem (CID 139292150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).