hept-6-ene-2,5-dione

C7H10O2 — CID 536915

IUPAChept-6-ene-2,5-dione
SMILESC=CC(=O)CCC(C)=O
InChIInChI=1S/C7H10O2/c1-3-7(9)5-4-6(2)8/h3H,1,4-5H2,2H3
InChIKeyFSNYLYRQGAASLZ-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.11
Rot. Bonds4

About hept-6-ene-2,5-dione

hept-6-ene-2,5-dione (PubChem CID 536915) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is hept-6-ene-2,5-dione.

Molecular Properties

Compound Namehept-6-ene-2,5-dione
PubChem CID536915
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namehept-6-ene-2,5-dione
SMILESC=CC(=O)CCC(C)=O
InChIInChI=1S/C7H10O2/c1-3-7(9)5-4-6(2)8/h3H,1,4-5H2,2H3
InChIKeyFSNYLYRQGAASLZ-UHFFFAOYSA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-6-ene-2,5-dione?
The IUPAC name of hept-6-ene-2,5-dione (CID 536915) is hept-6-ene-2,5-dione.
What is the SMILES notation for hept-6-ene-2,5-dione?
The canonical SMILES for hept-6-ene-2,5-dione is C=CC(=O)CCC(C)=O.
What is the InChIKey of hept-6-ene-2,5-dione?
The InChIKey is FSNYLYRQGAASLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-7(9)5-4-6(2)8/h3H,1,4-5H2,2H3.
What are the key properties of hept-6-ene-2,5-dione?
hept-6-ene-2,5-dione has a molecular weight of 126.15 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-ene-2,5-dione is sourced from PubChem (CID 536915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).