(E)-2-hexadecylicos-3-enamide

C36H71NO — CID 87517477

IUPAC(E)-2-hexadecylicos-3-enamide
SMILESCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C36H71NO/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32,34-35H,3-31,33H2,1-2H3,(H2,37,38)/b34-32+
InChIKeyMSRFGQHTUAEDGG-NWBJSICCSA-N
MW533.97 g/mol
LogP12.39
Rot. Bonds32

About (E)-2-hexadecylicos-3-enamide

(E)-2-hexadecylicos-3-enamide (PubChem CID 87517477) has the molecular formula C36H71NO and a molecular weight of 533.97 g/mol. Its IUPAC name is (E)-2-hexadecylicos-3-enamide.

Molecular Properties

Compound Name(E)-2-hexadecylicos-3-enamide
PubChem CID87517477
Molecular FormulaC36H71NO
Molecular Weight533.97 g/mol
Exact Mass533.55
IUPAC Name(E)-2-hexadecylicos-3-enamide
SMILESCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C36H71NO/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32,34-35H,3-31,33H2,1-2H3,(H2,37,38)/b34-32+
InChIKeyMSRFGQHTUAEDGG-NWBJSICCSA-N
XLogP12.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-pentadec-1-enylbutanediamide
CID 140575926
(Z)-2-[2-(carbamoylamino)ethenyl]octadec-9-enamide
CID 141294013
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
acetic acid;azane;2-dodec-1-enylbutanediamide
CID 174984546
(Z)-3-hexyl-2-methylideneundec-4-enoic acid
CID 88795819
2-hexadecylicos-11-enamide
CID 173011844
(Z)-2-aminooctadec-9-enamide
CID 56663673
(E)-2-methyloctadec-9-enamide
CID 19371032
(Z)-2-tert-butyloctadec-9-enamide
CID 139385050
2-ethyldocos-13-enamide
CID 173006662
2-ethyloctadec-9-enamide
CID 160810733
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543

Frequently Asked Questions

What is the IUPAC name of (E)-2-hexadecylicos-3-enamide?
The IUPAC name of (E)-2-hexadecylicos-3-enamide (CID 87517477) is (E)-2-hexadecylicos-3-enamide.
What is the SMILES notation for (E)-2-hexadecylicos-3-enamide?
The canonical SMILES for (E)-2-hexadecylicos-3-enamide is CCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)C(N)=O.
What is the InChIKey of (E)-2-hexadecylicos-3-enamide?
The InChIKey is MSRFGQHTUAEDGG-NWBJSICCSA-N. The full InChI is InChI=1S/C36H71NO/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32,34-35H,3-31,33H2,1-2H3,(H2,37,38)/b34-32+.
What are the key properties of (E)-2-hexadecylicos-3-enamide?
(E)-2-hexadecylicos-3-enamide has a molecular weight of 533.97 g/mol, XLogP of 12.39, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hexadecylicos-3-enamide is sourced from PubChem (CID 87517477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).