4-hydroxy-7,7-dimethyloct-1-en-3-one

C10H18O2 — CID 174924682

IUPAC4-hydroxy-7,7-dimethyloct-1-en-3-one
SMILESC=CC(=O)C(O)CCC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-8(11)9(12)6-7-10(2,3)4/h5,9,12H,1,6-7H2,2-4H3
InChIKeyNBQMCYDZKDOWBV-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds4

About 4-hydroxy-7,7-dimethyloct-1-en-3-one

4-hydroxy-7,7-dimethyloct-1-en-3-one (PubChem CID 174924682) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-hydroxy-7,7-dimethyloct-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-7,7-dimethyloct-1-en-3-one
PubChem CID174924682
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-hydroxy-7,7-dimethyloct-1-en-3-one
SMILESC=CC(=O)C(O)CCC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-8(11)9(12)6-7-10(2,3)4/h5,9,12H,1,6-7H2,2-4H3
InChIKeyNBQMCYDZKDOWBV-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
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 4-hydroxy-7,7-dimethyloct-1-en-3-one?
The IUPAC name of 4-hydroxy-7,7-dimethyloct-1-en-3-one (CID 174924682) is 4-hydroxy-7,7-dimethyloct-1-en-3-one.
What is the SMILES notation for 4-hydroxy-7,7-dimethyloct-1-en-3-one?
The canonical SMILES for 4-hydroxy-7,7-dimethyloct-1-en-3-one is C=CC(=O)C(O)CCC(C)(C)C.
What is the InChIKey of 4-hydroxy-7,7-dimethyloct-1-en-3-one?
The InChIKey is NBQMCYDZKDOWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(11)9(12)6-7-10(2,3)4/h5,9,12H,1,6-7H2,2-4H3.
What are the key properties of 4-hydroxy-7,7-dimethyloct-1-en-3-one?
4-hydroxy-7,7-dimethyloct-1-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7,7-dimethyloct-1-en-3-one is sourced from PubChem (CID 174924682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).