3-ethyl-3-hydroxy-4-methylidenenonan-5-one

C12H22O2 — CID 71324865

IUPAC3-ethyl-3-hydroxy-4-methylidenenonan-5-one
SMILESC=C(C(=O)CCCC)C(O)(CC)CC
InChIInChI=1S/C12H22O2/c1-5-8-9-11(13)10(4)12(14,6-2)7-3/h14H,4-9H2,1-3H3
InChIKeyZXUVMMYZPJVRSL-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.85
Rot. Bonds7

About 3-ethyl-3-hydroxy-4-methylidenenonan-5-one

3-ethyl-3-hydroxy-4-methylidenenonan-5-one (PubChem CID 71324865) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-4-methylidenenonan-5-one.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-4-methylidenenonan-5-one
PubChem CID71324865
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethyl-3-hydroxy-4-methylidenenonan-5-one
SMILESC=C(C(=O)CCCC)C(O)(CC)CC
InChIInChI=1S/C12H22O2/c1-5-8-9-11(13)10(4)12(14,6-2)7-3/h14H,4-9H2,1-3H3
InChIKeyZXUVMMYZPJVRSL-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.85
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 3-ethyl-3-hydroxy-4-methylidenenonan-5-one?
The IUPAC name of 3-ethyl-3-hydroxy-4-methylidenenonan-5-one (CID 71324865) is 3-ethyl-3-hydroxy-4-methylidenenonan-5-one.
What is the SMILES notation for 3-ethyl-3-hydroxy-4-methylidenenonan-5-one?
The canonical SMILES for 3-ethyl-3-hydroxy-4-methylidenenonan-5-one is C=C(C(=O)CCCC)C(O)(CC)CC.
What is the InChIKey of 3-ethyl-3-hydroxy-4-methylidenenonan-5-one?
The InChIKey is ZXUVMMYZPJVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-8-9-11(13)10(4)12(14,6-2)7-3/h14H,4-9H2,1-3H3.
What are the key properties of 3-ethyl-3-hydroxy-4-methylidenenonan-5-one?
3-ethyl-3-hydroxy-4-methylidenenonan-5-one has a molecular weight of 198.31 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-4-methylidenenonan-5-one is sourced from PubChem (CID 71324865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).