4-hydroxy-5-methyl-3-methylidenehexan-2-one

C8H14O2 — CID 11040798

IUPAC4-hydroxy-5-methyl-3-methylidenehexan-2-one
SMILESC=C(C(C)=O)C(O)C(C)C
InChIInChI=1S/C8H14O2/c1-5(2)8(10)6(3)7(4)9/h5,8,10H,3H2,1-2,4H3
InChIKeyNVWLYPGCOZGDDY-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds3

About 4-hydroxy-5-methyl-3-methylidenehexan-2-one

4-hydroxy-5-methyl-3-methylidenehexan-2-one (PubChem CID 11040798) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-3-methylidenehexan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-3-methylidenehexan-2-one
PubChem CID11040798
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-hydroxy-5-methyl-3-methylidenehexan-2-one
SMILESC=C(C(C)=O)C(O)C(C)C
InChIInChI=1S/C8H14O2/c1-5(2)8(10)6(3)7(4)9/h5,8,10H,3H2,1-2,4H3
InChIKeyNVWLYPGCOZGDDY-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
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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Related Compounds

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CID 170844591
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-3-methylidenehexan-2-one?
The IUPAC name of 4-hydroxy-5-methyl-3-methylidenehexan-2-one (CID 11040798) is 4-hydroxy-5-methyl-3-methylidenehexan-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-3-methylidenehexan-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-3-methylidenehexan-2-one is C=C(C(C)=O)C(O)C(C)C.
What is the InChIKey of 4-hydroxy-5-methyl-3-methylidenehexan-2-one?
The InChIKey is NVWLYPGCOZGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5(2)8(10)6(3)7(4)9/h5,8,10H,3H2,1-2,4H3.
What are the key properties of 4-hydroxy-5-methyl-3-methylidenehexan-2-one?
4-hydroxy-5-methyl-3-methylidenehexan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-3-methylidenehexan-2-one is sourced from PubChem (CID 11040798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).