6-methylidenecycloheptane-1,4-dione

C8H10O2 — CID 15155660

IUPAC6-methylidenecycloheptane-1,4-dione
SMILESC=C1CC(=O)CCC(=O)C1
InChIInChI=1S/C8H10O2/c1-6-4-7(9)2-3-8(10)5-6/h1-5H2
InChIKeyBWVGSQOGBBHKGN-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.25
Rot. Bonds

About 6-methylidenecycloheptane-1,4-dione

6-methylidenecycloheptane-1,4-dione (PubChem CID 15155660) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 6-methylidenecycloheptane-1,4-dione.

Molecular Properties

Compound Name6-methylidenecycloheptane-1,4-dione
PubChem CID15155660
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name6-methylidenecycloheptane-1,4-dione
SMILESC=C1CC(=O)CCC(=O)C1
InChIInChI=1S/C8H10O2/c1-6-4-7(9)2-3-8(10)5-6/h1-5H2
InChIKeyBWVGSQOGBBHKGN-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylidenecycloheptane-1,4-dione?
The IUPAC name of 6-methylidenecycloheptane-1,4-dione (CID 15155660) is 6-methylidenecycloheptane-1,4-dione.
What is the SMILES notation for 6-methylidenecycloheptane-1,4-dione?
The canonical SMILES for 6-methylidenecycloheptane-1,4-dione is C=C1CC(=O)CCC(=O)C1.
What is the InChIKey of 6-methylidenecycloheptane-1,4-dione?
The InChIKey is BWVGSQOGBBHKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6-4-7(9)2-3-8(10)5-6/h1-5H2.
What are the key properties of 6-methylidenecycloheptane-1,4-dione?
6-methylidenecycloheptane-1,4-dione has a molecular weight of 138.17 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidenecycloheptane-1,4-dione is sourced from PubChem (CID 15155660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).