5-hydroxy-5-prop-1-enylnonane-2,8-dione

C12H20O3 — CID 57168205

IUPAC5-hydroxy-5-prop-1-enylnonane-2,8-dione
SMILESCC=CC(O)(CCC(C)=O)CCC(C)=O
InChIInChI=1S/C12H20O3/c1-4-7-12(15,8-5-10(2)13)9-6-11(3)14/h4,7,15H,5-6,8-9H2,1-3H3
InChIKeyFMEHQILWUHPEJD-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.03
Rot. Bonds7

About 5-hydroxy-5-prop-1-enylnonane-2,8-dione

5-hydroxy-5-prop-1-enylnonane-2,8-dione (PubChem CID 57168205) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-hydroxy-5-prop-1-enylnonane-2,8-dione.

Molecular Properties

Compound Name5-hydroxy-5-prop-1-enylnonane-2,8-dione
PubChem CID57168205
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-hydroxy-5-prop-1-enylnonane-2,8-dione
SMILESCC=CC(O)(CCC(C)=O)CCC(C)=O
InChIInChI=1S/C12H20O3/c1-4-7-12(15,8-5-10(2)13)9-6-11(3)14/h4,7,15H,5-6,8-9H2,1-3H3
InChIKeyFMEHQILWUHPEJD-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11018952
4-Hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-cyclohex-2-en-1-one
CID 579915
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2-[(E)-4-hydroxy-4-methylpent-2-enyl]cyclohexan-1-one
CID 13734481
1-(1-Hydroxycyclohept-2-en-1-yl)nonan-1-one
CID 15413720
3-(1-Hydroxy-2-cyclohexen-1-yl)cyclohexanone
CID 71356807
4-Hydroxy-4-nonylcyclohex-2-en-1-one
CID 86053696
3,4-Diethyl-4-hydroxycyclohex-2-en-1-one
CID 134895720
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CID 139248699

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-prop-1-enylnonane-2,8-dione?
The IUPAC name of 5-hydroxy-5-prop-1-enylnonane-2,8-dione (CID 57168205) is 5-hydroxy-5-prop-1-enylnonane-2,8-dione.
What is the SMILES notation for 5-hydroxy-5-prop-1-enylnonane-2,8-dione?
The canonical SMILES for 5-hydroxy-5-prop-1-enylnonane-2,8-dione is CC=CC(O)(CCC(C)=O)CCC(C)=O.
What is the InChIKey of 5-hydroxy-5-prop-1-enylnonane-2,8-dione?
The InChIKey is FMEHQILWUHPEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-7-12(15,8-5-10(2)13)9-6-11(3)14/h4,7,15H,5-6,8-9H2,1-3H3.
What are the key properties of 5-hydroxy-5-prop-1-enylnonane-2,8-dione?
5-hydroxy-5-prop-1-enylnonane-2,8-dione has a molecular weight of 212.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-prop-1-enylnonane-2,8-dione is sourced from PubChem (CID 57168205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).