1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one

C15H25NO2 — CID 112748158

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCCCCC1CC(C)O
InChIInChI=1S/C15H25NO2/c1-3-4-6-10-15(18)16-11-8-5-7-9-14(16)12-13(2)17/h3-4,6,10,13-14,17H,5,7-9,11-12H2,1-2H3
InChIKeyIXARNLDILDZCFV-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.66
Rot. Bonds4

About 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one

1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one (PubChem CID 112748158) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one
PubChem CID112748158
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCCCCC1CC(C)O
InChIInChI=1S/C15H25NO2/c1-3-4-6-10-15(18)16-11-8-5-7-9-14(16)12-13(2)17/h3-4,6,10,13-14,17H,5,7-9,11-12H2,1-2H3
InChIKeyIXARNLDILDZCFV-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

(2Z)-N-(8-hydroxyoctyl)-N-methylpenta-2,4-dienamide
CID 130243604
3-Hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
CID 144253699
1-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)hexa-2,4-dien-1-one
CID 76952464
1-[2-(Hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one
CID 104891624
4-[2-(2-Hydroxypropyl)azepane-1-carbonyl]-1-methylpyridin-2-one
CID 108105679
1-[2-[2-(2-Hydroxypropyl)azepan-1-yl]ethyl]pyridin-2-one
CID 114338670
(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
CID 116634373
(E)-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 129593146
(E)-1-(4-hydroxyazepan-1-yl)but-2-en-1-one
CID 131247862
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 171147178

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one (CID 112748158) is 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CCCCCC1CC(C)O.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one?
The InChIKey is IXARNLDILDZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-3-4-6-10-15(18)16-11-8-5-7-9-14(16)12-13(2)17/h3-4,6,10,13-14,17H,5,7-9,11-12H2,1-2H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one?
1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one has a molecular weight of 251.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 112748158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).