(4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate

C20H32O3 — CID 170563608

IUPAC(4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C=CC(C)=C(C)C1=O
InChIInChI=1S/C20H32O3/c1-4-5-6-7-8-9-10-11-12-13-19(21)23-18-15-14-16(2)17(3)20(18)22/h14-15,18H,4-13H2,1-3H3
InChIKeyIEWIJSOZUVUKER-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.29
Rot. Bonds11

About (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate

(4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate (PubChem CID 170563608) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate.

Molecular Properties

Compound Name(4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate
PubChem CID170563608
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C=CC(C)=C(C)C1=O
InChIInChI=1S/C20H32O3/c1-4-5-6-7-8-9-10-11-12-13-19(21)23-18-15-14-16(2)17(3)20(18)22/h14-15,18H,4-13H2,1-3H3
InChIKeyIEWIJSOZUVUKER-UHFFFAOYSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate 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

(-)-Dactylolide
CID 11222845
(1R,2E,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-5-carbaldehyde
CID 10317862
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
Orlistat hexyl undecyl pyranone
CID 14607526
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56667024
4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate
CID 56673951
[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
CID 56683920
(10Z,12E,14S)-14-[(Z)-pent-2-enyl]-1-oxacyclotetradeca-10,12-dien-2-one
CID 23655270
rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
CID 70698063

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate?
The IUPAC name of (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate (CID 170563608) is (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate.
What is the SMILES notation for (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate?
The canonical SMILES for (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate is CCCCCCCCCCCC(=O)OC1C=CC(C)=C(C)C1=O.
What is the InChIKey of (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate?
The InChIKey is IEWIJSOZUVUKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-5-6-7-8-9-10-11-12-13-19(21)23-18-15-14-16(2)17(3)20(18)22/h14-15,18H,4-13H2,1-3H3.
What are the key properties of (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate?
(4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate has a molecular weight of 320.47 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate is sourced from PubChem (CID 170563608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).