3-hydroxy-2-methylidenepentanal

C6H10O2 — CID 11815326

IUPAC3-hydroxy-2-methylidenepentanal
SMILESC=C(C=O)C(O)CC
InChIInChI=1S/C6H10O2/c1-3-6(8)5(2)4-7/h4,6,8H,2-3H2,1H3
InChIKeyVCYUPWAOEBCJLK-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.51
Rot. Bonds3

About 3-hydroxy-2-methylidenepentanal

3-hydroxy-2-methylidenepentanal (PubChem CID 11815326) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 3-hydroxy-2-methylidenepentanal.

Molecular Properties

Compound Name3-hydroxy-2-methylidenepentanal
PubChem CID11815326
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name3-hydroxy-2-methylidenepentanal
SMILESC=C(C=O)C(O)CC
InChIInChI=1S/C6H10O2/c1-3-6(8)5(2)4-7/h4,6,8H,2-3H2,1H3
InChIKeyVCYUPWAOEBCJLK-UHFFFAOYSA-N
XLogP0.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidenepentanal?
The IUPAC name of 3-hydroxy-2-methylidenepentanal (CID 11815326) is 3-hydroxy-2-methylidenepentanal.
What is the SMILES notation for 3-hydroxy-2-methylidenepentanal?
The canonical SMILES for 3-hydroxy-2-methylidenepentanal is C=C(C=O)C(O)CC.
What is the InChIKey of 3-hydroxy-2-methylidenepentanal?
The InChIKey is VCYUPWAOEBCJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-6(8)5(2)4-7/h4,6,8H,2-3H2,1H3.
What are the key properties of 3-hydroxy-2-methylidenepentanal?
3-hydroxy-2-methylidenepentanal has a molecular weight of 114.14 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidenepentanal is sourced from PubChem (CID 11815326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).