4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione

C10H11ClO2 — CID 123443790

IUPAC4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione
SMILESC=C(C=C(Cl)C(=C)C(C)=O)C(C)=O
InChIInChI=1S/C10H11ClO2/c1-6(8(3)12)5-10(11)7(2)9(4)13/h5H,1-2H2,3-4H3
InChIKeyUHGKDOIMKBNZCU-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.40
Rot. Bonds4

About 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione

4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione (PubChem CID 123443790) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione.

Molecular Properties

Compound Name4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione
PubChem CID123443790
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione
SMILESC=C(C=C(Cl)C(=C)C(C)=O)C(C)=O
InChIInChI=1S/C10H11ClO2/c1-6(8(3)12)5-10(11)7(2)9(4)13/h5H,1-2H2,3-4H3
InChIKeyUHGKDOIMKBNZCU-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-3,6-dimethylideneoct-4-ene-2,7-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

(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial
CID 156716767
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
acetyl chloride;methane
CID 161264261
N-ethenyl-N-methyl-2-methylidene-3-oxobutanamide
CID 155723594
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
(3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid
CID 166818002
(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
CID 166086953
(4Z)-6-amino-3-methylidenehepta-4,6-dien-2-one
CID 134431459
1-chloro-1-(1-chloro-3-methylbuta-1,3-dienyl)sulfonyl-3-methylbuta-1,3-diene
CID 154431203
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione?
The IUPAC name of 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione (CID 123443790) is 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione.
What is the SMILES notation for 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione?
The canonical SMILES for 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione is C=C(C=C(Cl)C(=C)C(C)=O)C(C)=O.
What is the InChIKey of 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione?
The InChIKey is UHGKDOIMKBNZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-6(8(3)12)5-10(11)7(2)9(4)13/h5H,1-2H2,3-4H3.
What are the key properties of 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione?
4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione has a molecular weight of 198.65 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione is sourced from PubChem (CID 123443790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).