3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one

C12H20O2 — CID 14893868

IUPAC3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one
SMILESC=CC(C)(C)CC(=O)CC(C)(O)C=C
InChIInChI=1S/C12H20O2/c1-6-11(3,4)8-10(13)9-12(5,14)7-2/h6-7,14H,1-2,8-9H2,3-5H3
InChIKeyVLDDKWHISIMJGU-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.48
Rot. Bonds6

About 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one

3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one (PubChem CID 14893868) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one.

Molecular Properties

Compound Name3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one
PubChem CID14893868
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one
SMILESC=CC(C)(C)CC(=O)CC(C)(O)C=C
InChIInChI=1S/C12H20O2/c1-6-11(3,4)8-10(13)9-12(5,14)7-2/h6-7,14H,1-2,8-9H2,3-5H3
InChIKeyVLDDKWHISIMJGU-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.48
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 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one?
The IUPAC name of 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one (CID 14893868) is 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one.
What is the SMILES notation for 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one?
The canonical SMILES for 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one is C=CC(C)(C)CC(=O)CC(C)(O)C=C.
What is the InChIKey of 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one?
The InChIKey is VLDDKWHISIMJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-11(3,4)8-10(13)9-12(5,14)7-2/h6-7,14H,1-2,8-9H2,3-5H3.
What are the key properties of 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one?
3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one has a molecular weight of 196.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,7,7-trimethylnona-1,8-dien-5-one is sourced from PubChem (CID 14893868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).