7-methyloct-7-ene-2,6-dione

C9H14O2 — CID 12957031

IUPAC7-methyloct-7-ene-2,6-dione
SMILESC=C(C)C(=O)CCCC(C)=O
InChIInChI=1S/C9H14O2/c1-7(2)9(11)6-4-5-8(3)10/h1,4-6H2,2-3H3
InChIKeyIGXQBPKBDVGDNU-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.89
Rot. Bonds5

About 7-methyloct-7-ene-2,6-dione

7-methyloct-7-ene-2,6-dione (PubChem CID 12957031) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 7-methyloct-7-ene-2,6-dione.

Molecular Properties

Compound Name7-methyloct-7-ene-2,6-dione
PubChem CID12957031
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name7-methyloct-7-ene-2,6-dione
SMILESC=C(C)C(=O)CCCC(C)=O
InChIInChI=1S/C9H14O2/c1-7(2)9(11)6-4-5-8(3)10/h1,4-6H2,2-3H3
InChIKeyIGXQBPKBDVGDNU-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.89
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 7-methyloct-7-ene-2,6-dione?
The IUPAC name of 7-methyloct-7-ene-2,6-dione (CID 12957031) is 7-methyloct-7-ene-2,6-dione.
What is the SMILES notation for 7-methyloct-7-ene-2,6-dione?
The canonical SMILES for 7-methyloct-7-ene-2,6-dione is C=C(C)C(=O)CCCC(C)=O.
What is the InChIKey of 7-methyloct-7-ene-2,6-dione?
The InChIKey is IGXQBPKBDVGDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)9(11)6-4-5-8(3)10/h1,4-6H2,2-3H3.
What are the key properties of 7-methyloct-7-ene-2,6-dione?
7-methyloct-7-ene-2,6-dione has a molecular weight of 154.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloct-7-ene-2,6-dione is sourced from PubChem (CID 12957031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).