8-hydroxy-5-propan-2-ylnon-6-en-2-one

C12H22O2 — CID 54079957

IUPAC8-hydroxy-5-propan-2-ylnon-6-en-2-one
SMILESCC(=O)CCC(C=CC(C)O)C(C)C
InChIInChI=1S/C12H22O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-10,12-13H,6,8H2,1-4H3
InChIKeyMMJZHIMAVCJPFS-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.56
Rot. Bonds6

About 8-hydroxy-5-propan-2-ylnon-6-en-2-one

8-hydroxy-5-propan-2-ylnon-6-en-2-one (PubChem CID 54079957) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 8-hydroxy-5-propan-2-ylnon-6-en-2-one.

Molecular Properties

Compound Name8-hydroxy-5-propan-2-ylnon-6-en-2-one
PubChem CID54079957
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name8-hydroxy-5-propan-2-ylnon-6-en-2-one
SMILESCC(=O)CCC(C=CC(C)O)C(C)C
InChIInChI=1S/C12H22O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-10,12-13H,6,8H2,1-4H3
InChIKeyMMJZHIMAVCJPFS-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-propan-2-ylnon-6-en-2-one?
The IUPAC name of 8-hydroxy-5-propan-2-ylnon-6-en-2-one (CID 54079957) is 8-hydroxy-5-propan-2-ylnon-6-en-2-one.
What is the SMILES notation for 8-hydroxy-5-propan-2-ylnon-6-en-2-one?
The canonical SMILES for 8-hydroxy-5-propan-2-ylnon-6-en-2-one is CC(=O)CCC(C=CC(C)O)C(C)C.
What is the InChIKey of 8-hydroxy-5-propan-2-ylnon-6-en-2-one?
The InChIKey is MMJZHIMAVCJPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-10,12-13H,6,8H2,1-4H3.
What are the key properties of 8-hydroxy-5-propan-2-ylnon-6-en-2-one?
8-hydroxy-5-propan-2-ylnon-6-en-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-propan-2-ylnon-6-en-2-one is sourced from PubChem (CID 54079957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).