N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide

C13H21NO2 — CID 123241208

IUPACN-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide
SMILESC=CC=C(C=CCC)C(=O)NC(C)C(C)O
InChIInChI=1S/C13H21NO2/c1-5-7-9-12(8-6-2)13(16)14-10(3)11(4)15/h6-11,15H,2,5H2,1,3-4H3,(H,14,16)
InChIKeyFJECYNPYWNFNHS-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.95
Rot. Bonds6

About N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide

N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide (PubChem CID 123241208) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide.

Molecular Properties

Compound NameN-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide
PubChem CID123241208
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide
SMILESC=CC=C(C=CCC)C(=O)NC(C)C(C)O
InChIInChI=1S/C13H21NO2/c1-5-7-9-12(8-6-2)13(16)14-10(3)11(4)15/h6-11,15H,2,5H2,1,3-4H3,(H,14,16)
InChIKeyFJECYNPYWNFNHS-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-((1S)-2-hydroxy-1-methylethyl)-2,10,12,14,16-pentamethyl-2,4,6,8,10,14-heptadecahexaenamide
CID 5282085
Mooreamide A
CID 102339340
Myxalamide A
CID 6440913
(5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
CID 127029842
2,4,6,8,10,14-Hexadecahexaenamide, 13-hydroxy-N-(2-hydroxy-1-methylethyl)-2,10,12,14-tetramethyl-
CID 6439799
2,4,6,8,10,14-Heptadecahexaenamide, 13-hydroxy-N-(2-hydroxy-1-methylethyl)-2,10,12,14-tetramethyl-
CID 6439800
(2E,6E,8E)-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-5-oxoundeca-2,6,8-trienamide
CID 127025457
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-((1S)-2-hydroxy-1-methylethyl)-2,10,12,14-tetramethyl-2,4,6,8,10,14-hexadecahexaenamide
CID 11954002
Rehmagluamide
CID 171121049
GT32-B
CID 10409139
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-((1S)-2-hydroxy-1-methylethyl)-2,10,12,14-tetramethyl-2,4,6,8,10,14-heptadecahexaenamide
CID 11954001
8-deoxyheronamide C
CID 139584961

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide?
The IUPAC name of N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide (CID 123241208) is N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide.
What is the SMILES notation for N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide?
The canonical SMILES for N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide is C=CC=C(C=CCC)C(=O)NC(C)C(C)O.
What is the InChIKey of N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide?
The InChIKey is FJECYNPYWNFNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-7-9-12(8-6-2)13(16)14-10(3)11(4)15/h6-11,15H,2,5H2,1,3-4H3,(H,14,16).
What are the key properties of N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide?
N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide has a molecular weight of 223.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide is sourced from PubChem (CID 123241208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).