2-ethylidenecyclohexane-1,3-dione

C8H10O2 — CID 123162459

IUPAC2-ethylidenecyclohexane-1,3-dione
SMILESCC=C1C(=O)CCCC1=O
InChIInChI=1S/C8H10O2/c1-2-6-7(9)4-3-5-8(6)10/h2H,3-5H2,1H3
InChIKeyNDXPVQKQGAHXND-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.25
Rot. Bonds

About 2-ethylidenecyclohexane-1,3-dione

2-ethylidenecyclohexane-1,3-dione (PubChem CID 123162459) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 2-ethylidenecyclohexane-1,3-dione.

Molecular Properties

Compound Name2-ethylidenecyclohexane-1,3-dione
PubChem CID123162459
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name2-ethylidenecyclohexane-1,3-dione
SMILESCC=C1C(=O)CCCC1=O
InChIInChI=1S/C8H10O2/c1-2-6-7(9)4-3-5-8(6)10/h2H,3-5H2,1H3
InChIKeyNDXPVQKQGAHXND-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-ethylidenecyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexanone, 2-hexylidene-
CID 86002
2-Pentylidenecyclohexan-1-one
CID 117600
3-Hydroxy-2-propionylcyclohex-2-enone
CID 587484
2-Ethylidenecyclohexanone
CID 5356594
Z-2-pentylidenecyclohexanone
CID 6438041
Cyclohexanone, 2-heptylidene-
CID 166356
2-Butylidene-1-cyclohexanone
CID 96222
(2E)-2-butylidene-cyclohexan-1-one
CID 6382803
2-Butyl-p-benzoquinone
CID 77863
(2E)-2-(2-Methylpropylidene)cyclohexanone
CID 1915415
Cyclohexanone, 2-ethylidene-
CID 6392327
2-Butylidenecyclohexanone
CID 5356532

Frequently Asked Questions

What is the IUPAC name of 2-ethylidenecyclohexane-1,3-dione?
The IUPAC name of 2-ethylidenecyclohexane-1,3-dione (CID 123162459) is 2-ethylidenecyclohexane-1,3-dione.
What is the SMILES notation for 2-ethylidenecyclohexane-1,3-dione?
The canonical SMILES for 2-ethylidenecyclohexane-1,3-dione is CC=C1C(=O)CCCC1=O.
What is the InChIKey of 2-ethylidenecyclohexane-1,3-dione?
The InChIKey is NDXPVQKQGAHXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-2-6-7(9)4-3-5-8(6)10/h2H,3-5H2,1H3.
What are the key properties of 2-ethylidenecyclohexane-1,3-dione?
2-ethylidenecyclohexane-1,3-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 2-ethylidenecyclohexane-1,3-dione is sourced from PubChem (CID 123162459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).