2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one

C10H13IO3 — CID 135030814

IUPAC2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(I)=CC(C)=C1C
InChIInChI=1S/C10H13IO3/c1-6-5-8(11)9(12)10(13-3,14-4)7(6)2/h5H,1-4H3
InChIKeyLSVVYJTUTZBAJS-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.21
Rot. Bonds2

About 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one

2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 135030814) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID135030814
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Name2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(I)=CC(C)=C1C
InChIInChI=1S/C10H13IO3/c1-6-5-8(11)9(12)10(13-3,14-4)7(6)2/h5H,1-4H3
InChIKeyLSVVYJTUTZBAJS-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6,6-Dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11052517
6,6-Dimethoxy-4-methylcyclohexa-2,4-dien-1-one
CID 12153808
6,6-Dimethoxy-5-methylcyclohexa-2,4-dien-1-one
CID 101085250
6,6-Dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 101443931
5-Ethyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101899226
2-Chloro-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 135044397
3-Chloro-2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 135044478
4-Acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 11183187
6,6-Dimethoxy-2-methylcyclohexa-2,4-dien-1-one
CID 100969475
6,6-Dimethoxy-3,4-dimethylcyclohexa-2,4-dien-1-one
CID 101085249
6,6-Dimethoxy-3-methylcyclohexa-2,4-dien-1-one
CID 101196004
6,6-Dimethoxy-2-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one
CID 101443929

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one (CID 135030814) is 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one is COC1(OC)C(=O)C(I)=CC(C)=C1C.
What is the InChIKey of 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is LSVVYJTUTZBAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3/c1-6-5-8(11)9(12)10(13-3,14-4)7(6)2/h5H,1-4H3.
What are the key properties of 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one?
2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 308.12 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6,6-dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135030814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).