4-hydroxy-3-methylidenepentan-2-one

C6H10O2 — CID 12548542

IUPAC4-hydroxy-3-methylidenepentan-2-one
SMILESC=C(C(C)=O)C(C)O
InChIInChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h5,7H,1H2,2-3H3
InChIKeyBDHSXBJEPAUNBX-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.51
Rot. Bonds2

About 4-hydroxy-3-methylidenepentan-2-one

4-hydroxy-3-methylidenepentan-2-one (PubChem CID 12548542) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 4-hydroxy-3-methylidenepentan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylidenepentan-2-one
PubChem CID12548542
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name4-hydroxy-3-methylidenepentan-2-one
SMILESC=C(C(C)=O)C(C)O
InChIInChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h5,7H,1H2,2-3H3
InChIKeyBDHSXBJEPAUNBX-UHFFFAOYSA-N
XLogP0.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.51
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

3-(Hydroxymethyl)but-3-en-2-one
CID 12556265
5-Hydroxy-2-methylpent-1-en-3-one
CID 15027107
5,5,5-Trifluoro-4-hydroxy-3-methylidenepentan-2-one
CID 15497103
2-Hexanone, 4-hydroxy-3-methylene-
CID 10997057
5-Hydroxy-4-methylideneheptan-3-one
CID 13205317
(3Z)-3-(bromomethylidene)-4-hydroxyhexan-2-one
CID 101351578
4-Hydroxy-3-methylidenehex-5-en-2-one
CID 134906383
(Z)-3-(1-hydroxyethyl)pent-3-en-2-one
CID 135037805
(E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one
CID 164675408
4-Hydroxy-3-methylideneheptan-2-one
CID 11029943
3-Hydroxy-2-methylidenepentanal
CID 11815326
5-Hydroxy-4-methylidenehexan-3-one
CID 13205316

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylidenepentan-2-one?
The IUPAC name of 4-hydroxy-3-methylidenepentan-2-one (CID 12548542) is 4-hydroxy-3-methylidenepentan-2-one.
What is the SMILES notation for 4-hydroxy-3-methylidenepentan-2-one?
The canonical SMILES for 4-hydroxy-3-methylidenepentan-2-one is C=C(C(C)=O)C(C)O.
What is the InChIKey of 4-hydroxy-3-methylidenepentan-2-one?
The InChIKey is BDHSXBJEPAUNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h5,7H,1H2,2-3H3.
What are the key properties of 4-hydroxy-3-methylidenepentan-2-one?
4-hydroxy-3-methylidenepentan-2-one has a molecular weight of 114.14 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylidenepentan-2-one is sourced from PubChem (CID 12548542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).