1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one

C11H16O3 — CID 67458367

IUPAC1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one
SMILESCOC1(OC)C=CC=CC1CC(C)=O
InChIInChI=1S/C11H16O3/c1-9(12)8-10-6-4-5-7-11(10,13-2)14-3/h4-7,10H,8H2,1-3H3
InChIKeyNQWLKDMHMBDTMO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds4

About 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one

1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one (PubChem CID 67458367) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one
PubChem CID67458367
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one
SMILESCOC1(OC)C=CC=CC1CC(C)=O
InChIInChI=1S/C11H16O3/c1-9(12)8-10-6-4-5-7-11(10,13-2)14-3/h4-7,10H,8H2,1-3H3
InChIKeyNQWLKDMHMBDTMO-UHFFFAOYSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The IUPAC name of 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one (CID 67458367) is 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one.
What is the SMILES notation for 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The canonical SMILES for 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one is COC1(OC)C=CC=CC1CC(C)=O.
What is the InChIKey of 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The InChIKey is NQWLKDMHMBDTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(12)8-10-6-4-5-7-11(10,13-2)14-3/h4-7,10H,8H2,1-3H3.
What are the key properties of 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one?
1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)propan-2-one is sourced from PubChem (CID 67458367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).