3-(1-hydroxyethylidene)heptane-2,6-dione

C9H14O3 — CID 616158

IUPAC3-(1-hydroxyethylidene)heptane-2,6-dione
SMILESCC(=O)CCC(C(C)=O)=C(C)O
InChIInChI=1S/C9H14O3/c1-6(10)4-5-9(7(2)11)8(3)12/h11H,4-5H2,1-3H3
InChIKeyWMXDDHUNNWXJDF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.78
Rot. Bonds4

About 3-(1-hydroxyethylidene)heptane-2,6-dione

3-(1-hydroxyethylidene)heptane-2,6-dione (PubChem CID 616158) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(1-hydroxyethylidene)heptane-2,6-dione.

Molecular Properties

Compound Name3-(1-hydroxyethylidene)heptane-2,6-dione
PubChem CID616158
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-(1-hydroxyethylidene)heptane-2,6-dione
SMILESCC(=O)CCC(C(C)=O)=C(C)O
InChIInChI=1S/C9H14O3/c1-6(10)4-5-9(7(2)11)8(3)12/h11H,4-5H2,1-3H3
InChIKeyWMXDDHUNNWXJDF-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexane-2,5-dione
CID 8035
ethyl 4-acetyl-5-hydroxyhex-4-enoate
CID 539072
copper;bis((Z)-3-ethyl-4-hydroxypent-3-en-2-one)
CID 5375152
(3Z)-3-(1-hydroxyethylidene)heptan-2-one;(2Z)-2-(1-hydroxyethylidene)hexanoic acid;oxovanadium
CID 54715869
4-oxopentanoic acid;zinc
CID 87190982
(3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one
CID 15903424
dicalcium;hydride;bis(4-oxopentanoic acid)
CID 174942614
(E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one
CID 6993330
butanoic acid;4-oxopentanoic acid
CID 87275354
butane-2,3-dione;pentan-2-one
CID 160941626
CID 59102011
CID 59102011
hexane-2,5-di(18O)one
CID 90798062

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethylidene)heptane-2,6-dione?
The IUPAC name of 3-(1-hydroxyethylidene)heptane-2,6-dione (CID 616158) is 3-(1-hydroxyethylidene)heptane-2,6-dione.
What is the SMILES notation for 3-(1-hydroxyethylidene)heptane-2,6-dione?
The canonical SMILES for 3-(1-hydroxyethylidene)heptane-2,6-dione is CC(=O)CCC(C(C)=O)=C(C)O.
What is the InChIKey of 3-(1-hydroxyethylidene)heptane-2,6-dione?
The InChIKey is WMXDDHUNNWXJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)4-5-9(7(2)11)8(3)12/h11H,4-5H2,1-3H3.
What are the key properties of 3-(1-hydroxyethylidene)heptane-2,6-dione?
3-(1-hydroxyethylidene)heptane-2,6-dione has a molecular weight of 170.21 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethylidene)heptane-2,6-dione is sourced from PubChem (CID 616158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).