1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one

C12H21NO2 — CID 116636543

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C12H21NO2/c1-2-3-8-12(15)13-9-6-4-5-7-11(13)10-14/h2,11,14H,1,3-10H2
InChIKeyVECVZEXAGAYXPZ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds4

About 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one

1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one (PubChem CID 116636543) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one
PubChem CID116636543
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C12H21NO2/c1-2-3-8-12(15)13-9-6-4-5-7-11(13)10-14/h2,11,14H,1,3-10H2
InChIKeyVECVZEXAGAYXPZ-UHFFFAOYSA-N
XLogP1.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Hydroxyundec-10-en-4-yl)azepan-2-one
CID 57116314
1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 62677786
1-[2-(Hydroxymethyl)piperidin-1-yl]pent-4-en-1-one
CID 62678172
1-[2-(2-Hydroxyethyl)piperidin-1-yl]pent-4-en-1-one
CID 62678542
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 101432051
(1-Hept-6-enylazepan-2-yl)methanol
CID 107010129
2-Cyclopent-2-en-1-yl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 113546493
1-[2-(Hydroxymethyl)azepan-1-yl]prop-2-en-1-one
CID 116634368
2-Amino-1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one
CID 116634582
Cyclopent-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635890
1-[2-(Hydroxymethyl)azepan-1-yl]but-3-en-1-one
CID 116636351
Cyclohex-3-en-1-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636398

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one (CID 116636543) is 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one?
The InChIKey is VECVZEXAGAYXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-8-12(15)13-9-6-4-5-7-11(13)10-14/h2,11,14H,1,3-10H2.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one?
1-[2-(hydroxymethyl)azepan-1-yl]pent-4-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.72, 4 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]pent-4-en-1-one is sourced from PubChem (CID 116636543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).