5-hydroxy-2-methylocta-1,7-dien-3-one

C9H14O2 — CID 138975439

IUPAC5-hydroxy-2-methylocta-1,7-dien-3-one
SMILESC=CCC(O)CC(=O)C(=C)C
InChIInChI=1S/C9H14O2/c1-4-5-8(10)6-9(11)7(2)3/h4,8,10H,1-2,5-6H2,3H3
InChIKeyIMLLDTRLAQAZMW-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.46
Rot. Bonds5

About 5-hydroxy-2-methylocta-1,7-dien-3-one

5-hydroxy-2-methylocta-1,7-dien-3-one (PubChem CID 138975439) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-hydroxy-2-methylocta-1,7-dien-3-one.

Molecular Properties

Compound Name5-hydroxy-2-methylocta-1,7-dien-3-one
PubChem CID138975439
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5-hydroxy-2-methylocta-1,7-dien-3-one
SMILESC=CCC(O)CC(=O)C(=C)C
InChIInChI=1S/C9H14O2/c1-4-5-8(10)6-9(11)7(2)3/h4,8,10H,1-2,5-6H2,3H3
InChIKeyIMLLDTRLAQAZMW-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylocta-1,7-dien-3-one?
The IUPAC name of 5-hydroxy-2-methylocta-1,7-dien-3-one (CID 138975439) is 5-hydroxy-2-methylocta-1,7-dien-3-one.
What is the SMILES notation for 5-hydroxy-2-methylocta-1,7-dien-3-one?
The canonical SMILES for 5-hydroxy-2-methylocta-1,7-dien-3-one is C=CCC(O)CC(=O)C(=C)C.
What is the InChIKey of 5-hydroxy-2-methylocta-1,7-dien-3-one?
The InChIKey is IMLLDTRLAQAZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-8(10)6-9(11)7(2)3/h4,8,10H,1-2,5-6H2,3H3.
What are the key properties of 5-hydroxy-2-methylocta-1,7-dien-3-one?
5-hydroxy-2-methylocta-1,7-dien-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylocta-1,7-dien-3-one is sourced from PubChem (CID 138975439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).