(E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide

C20H31N3O3 — CID 162387534

IUPAC(E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide
SMILESC=C/C=C(\C=C)CCNC(=O)/C(=C\C(N)=O)NC(=O)CCCCCCC
InChIInChI=1S/C20H31N3O3/c1-4-7-8-9-10-12-19(25)23-17(15-18(21)24)20(26)22-14-13-16(6-3)11-5-2/h5-6,11,15H,2-4,7-10,12-14H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/b16-11+,17-15+
InChIKeyNNGXZKVNHFUAFC-HQJKSCAWSA-N
MW361.49 g/mol
LogP2.64
Rot. Bonds14

About (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide

(E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide (PubChem CID 162387534) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide.

Molecular Properties

Compound Name(E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide
PubChem CID162387534
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide
SMILESC=C/C=C(\C=C)CCNC(=O)/C(=C\C(N)=O)NC(=O)CCCCCCC
InChIInChI=1S/C20H31N3O3/c1-4-7-8-9-10-12-19(25)23-17(15-18(21)24)20(26)22-14-13-16(6-3)11-5-2/h5-6,11,15H,2-4,7-10,12-14H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/b16-11+,17-15+
InChIKeyNNGXZKVNHFUAFC-HQJKSCAWSA-N
XLogP2.64
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyloctanamide
CID 24740663
methyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate
CID 154661224
N-decanoyldecanamide
CID 87914075
N-[(2Z)-penta-2,4-dien-2-yl]pentanamide
CID 134525821
N-(3-amino-3-oxopropyl)octadecanamide
CID 57257667
N-octanoyloctanamide;hydrobromide
CID 175059894
2-(octadecanoylamino)prop-2-enoic acid
CID 126504560
N-(2-ethenyloct-1-enyl)acetamide
CID 71377368
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
hexadecanamide;N-octadecyloctadecanamide
CID 174792473

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide?
The IUPAC name of (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide (CID 162387534) is (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide.
What is the SMILES notation for (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide?
The canonical SMILES for (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide is C=C/C=C(\C=C)CCNC(=O)/C(=C\C(N)=O)NC(=O)CCCCCCC.
What is the InChIKey of (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide?
The InChIKey is NNGXZKVNHFUAFC-HQJKSCAWSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-4-7-8-9-10-12-19(25)23-17(15-18(21)24)20(26)22-14-13-16(6-3)11-5-2/h5-6,11,15H,2-4,7-10,12-14H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/b16-11+,17-15+.
What are the key properties of (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide?
(E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide has a molecular weight of 361.49 g/mol, XLogP of 2.64, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-(octanoylamino)but-2-enediamide is sourced from PubChem (CID 162387534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).