(E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide

C20H36ClNO2 — CID 53317468

IUPAC(E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide
SMILESCCCCCCCC/C=C/C(=O)CCCCCCC(=O)NCCCl
InChIInChI=1S/C20H36ClNO2/c1-2-3-4-5-6-7-8-11-14-19(23)15-12-9-10-13-16-20(24)22-18-17-21/h11,14H,2-10,12-13,15-18H2,1H3,(H,22,24)/b14-11+
InChIKeyNBUSHLZIYMVRND-SDNWHVSQSA-N
MW357.97 g/mol
LogP5.56
Rot. Bonds17

About (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide

(E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide (PubChem CID 53317468) has the molecular formula C20H36ClNO2 and a molecular weight of 357.97 g/mol. Its IUPAC name is (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide.

Molecular Properties

Compound Name(E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide
PubChem CID53317468
Molecular FormulaC20H36ClNO2
Molecular Weight357.97 g/mol
Exact Mass357.24
IUPAC Name(E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide
SMILESCCCCCCCC/C=C/C(=O)CCCCCCC(=O)NCCCl
InChIInChI=1S/C20H36ClNO2/c1-2-3-4-5-6-7-8-11-14-19(23)15-12-9-10-13-16-20(24)22-18-17-21/h11,14H,2-10,12-13,15-18H2,1H3,(H,22,24)/b14-11+
InChIKeyNBUSHLZIYMVRND-SDNWHVSQSA-N
XLogP5.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.97
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358
N-(2-chloroethyl)icosa-5,8,11,14-tetraenamide
CID 1977
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-tetradecyloctadec-9-enamide
CID 90860718
(Z)-N-butyloctadec-9-enamide
CID 6436496
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-hexyloctadec-9-enamide
CID 57210632

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide?
The IUPAC name of (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide (CID 53317468) is (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide.
What is the SMILES notation for (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide?
The canonical SMILES for (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide is CCCCCCCC/C=C/C(=O)CCCCCCC(=O)NCCCl.
What is the InChIKey of (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide?
The InChIKey is NBUSHLZIYMVRND-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H36ClNO2/c1-2-3-4-5-6-7-8-11-14-19(23)15-12-9-10-13-16-20(24)22-18-17-21/h11,14H,2-10,12-13,15-18H2,1H3,(H,22,24)/b14-11+.
What are the key properties of (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide?
(E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide has a molecular weight of 357.97 g/mol, XLogP of 5.56, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide is sourced from PubChem (CID 53317468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).