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

C13H21NO2 — CID 104891624

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCCCCC1CO
InChIInChI=1S/C13H21NO2/c1-2-3-5-9-13(16)14-10-7-4-6-8-12(14)11-15/h2-3,5,9,12,15H,4,6-8,10-11H2,1H3
InChIKeyVNDRBRXFRMYIDX-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.88
Rot. Bonds3

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

1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one (PubChem CID 104891624) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one
PubChem CID104891624
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CCCCCC1CO
InChIInChI=1S/C13H21NO2/c1-2-3-5-9-13(16)14-10-7-4-6-8-12(14)11-15/h2-3,5,9,12,15H,4,6-8,10-11H2,1H3
InChIKeyVNDRBRXFRMYIDX-UHFFFAOYSA-N
XLogP1.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.88
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
(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
CID 43421579
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 43421728
1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]hexa-2,4-dien-1-one
CID 76943963
6-(hydroxymethyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 102126800
N-(2-hydroxycyclohexyl)-N-methylhexa-2,4-dienamide
CID 102635038
N-(2-hydroxycycloheptyl)hexa-2,4-dienamide
CID 104282101
1-[2-(2-Hydroxypropyl)azepan-1-yl]hexa-2,4-dien-1-one
CID 112748158
5-Amino-1-[3-[2-(hydroxymethyl)azepan-1-yl]propyl]pyridin-2-one
CID 116634175
1-[2-(Hydroxymethyl)azepan-1-yl]prop-2-en-1-one
CID 116634368
(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
CID 116634373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one (CID 104891624) is 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one?
The InChIKey is VNDRBRXFRMYIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-5-9-13(16)14-10-7-4-6-8-12(14)11-15/h2-3,5,9,12,15H,4,6-8,10-11H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one?
1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 104891624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).