(Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one

C13H23NO2 — CID 107406314

IUPAC(Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H23NO2/c1-4-6-11(2)12(15)14-9-5-7-13(3,16)8-10-14/h6,16H,4-5,7-10H2,1-3H3/b11-6-
InChIKeyPUIYADPEJHAACS-WDZFZDKYSA-N
MW225.33 g/mol
LogP2.11
Rot. Bonds2

About (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one

(Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one (PubChem CID 107406314) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one
PubChem CID107406314
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H23NO2/c1-4-6-11(2)12(15)14-9-5-7-13(3,16)8-10-14/h6,16H,4-5,7-10H2,1-3H3/b11-6-
InChIKeyPUIYADPEJHAACS-WDZFZDKYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one?
The IUPAC name of (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one (CID 107406314) is (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one?
The canonical SMILES for (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one is CC/C=C(/C)C(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one?
The InChIKey is PUIYADPEJHAACS-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-6-11(2)12(15)14-9-5-7-13(3,16)8-10-14/h6,16H,4-5,7-10H2,1-3H3/b11-6-.
What are the key properties of (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one?
(Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one is sourced from PubChem (CID 107406314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).