4-hydroxy-3-methylideneundecan-2-one

C12H22O2 — CID 10867296

IUPAC4-hydroxy-3-methylideneundecan-2-one
SMILESC=C(C(C)=O)C(O)CCCCCCC
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h12,14H,2,4-9H2,1,3H3
InChIKeyASORKRUMIPQCSP-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.85
Rot. Bonds8

About 4-hydroxy-3-methylideneundecan-2-one

4-hydroxy-3-methylideneundecan-2-one (PubChem CID 10867296) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-hydroxy-3-methylideneundecan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylideneundecan-2-one
PubChem CID10867296
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-hydroxy-3-methylideneundecan-2-one
SMILESC=C(C(C)=O)C(O)CCCCCCC
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h12,14H,2,4-9H2,1,3H3
InChIKeyASORKRUMIPQCSP-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one
CID 16758569
6-(Hydroxymethyl)hept-6-ene-2,5-dione
CID 16085190
2-(1-Hydroxyhexyl)cyclopent-2-en-1-one
CID 24865701
4-Hydroxy-2-octyl-2-cyclopentenone
CID 11321783
4-Hydroxy-3-methylidenenonan-2-one
CID 11457923
Methyl 3-hydroxy-2-methylideneoctanoate
CID 10976204
2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one
CID 11401569
2-[(Z,1R)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one
CID 11492179
Methyl 3-hydroxy-2-methyleneheptanoate
CID 11789673
2-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one
CID 12171583
2-[(1R)-1-hydroxyhexyl]cyclohex-2-en-1-one
CID 12171584
2-[(1R)-1-hydroxyoctyl]cyclohex-2-en-1-one
CID 12171585

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylideneundecan-2-one?
The IUPAC name of 4-hydroxy-3-methylideneundecan-2-one (CID 10867296) is 4-hydroxy-3-methylideneundecan-2-one.
What is the SMILES notation for 4-hydroxy-3-methylideneundecan-2-one?
The canonical SMILES for 4-hydroxy-3-methylideneundecan-2-one is C=C(C(C)=O)C(O)CCCCCCC.
What is the InChIKey of 4-hydroxy-3-methylideneundecan-2-one?
The InChIKey is ASORKRUMIPQCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h12,14H,2,4-9H2,1,3H3.
What are the key properties of 4-hydroxy-3-methylideneundecan-2-one?
4-hydroxy-3-methylideneundecan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylideneundecan-2-one is sourced from PubChem (CID 10867296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).