4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one

C14H19BrO5 — CID 101085252

IUPAC4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(Br)C=C(C2OCC(C)(C)CO2)C1=O
InChIInChI=1S/C14H19BrO5/c1-13(2)7-19-12(20-8-13)10-5-9(15)6-14(17-3,18-4)11(10)16/h5-6,12H,7-8H2,1-4H3
InChIKeyDXBJPJGVLDLRQN-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.16
Rot. Bonds3

About 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one

4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101085252) has the molecular formula C14H19BrO5 and a molecular weight of 347.21 g/mol. Its IUPAC name is 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101085252
Molecular FormulaC14H19BrO5
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(Br)C=C(C2OCC(C)(C)CO2)C1=O
InChIInChI=1S/C14H19BrO5/c1-13(2)7-19-12(20-8-13)10-5-9(15)6-14(17-3,18-4)11(10)16/h5-6,12H,7-8H2,1-4H3
InChIKeyDXBJPJGVLDLRQN-UHFFFAOYSA-N
XLogP2.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101085252) is 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C=C(Br)C=C(C2OCC(C)(C)CO2)C1=O.
What is the InChIKey of 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is DXBJPJGVLDLRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO5/c1-13(2)7-19-12(20-8-13)10-5-9(15)6-14(17-3,18-4)11(10)16/h5-6,12H,7-8H2,1-4H3.
What are the key properties of 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 347.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101085252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).