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

C14H19BrO5 — CID 177405892

IUPAC2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(Br)=CC=C1C1OCC(C)(C)CO1
InChIInChI=1S/C14H19BrO5/c1-13(2)7-19-12(20-8-13)9-5-6-10(15)11(16)14(9,17-3)18-4/h5-6,12H,7-8H2,1-4H3
InChIKeyUIPBFBOQUPTRCW-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.16
Rot. Bonds3

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

2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 177405892) has the molecular formula C14H19BrO5 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID177405892
Molecular FormulaC14H19BrO5
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C(=O)C(Br)=CC=C1C1OCC(C)(C)CO1
InChIInChI=1S/C14H19BrO5/c1-13(2)7-19-12(20-8-13)9-5-6-10(15)11(16)14(9,17-3)18-4/h5-6,12H,7-8H2,1-4H3
InChIKeyUIPBFBOQUPTRCW-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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(5,5-Dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 102108605
2-Bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one
CID 67744989
4-Bromo-2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101085252
2-(5,5-Dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one
CID 101443928
4-(5,5-Dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-5-methylcyclohexa-2,4-dien-1-one
CID 102477396

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 177405892) is 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C(=O)C(Br)=CC=C1C1OCC(C)(C)CO1.
What is the InChIKey of 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is UIPBFBOQUPTRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO5/c1-13(2)7-19-12(20-8-13)9-5-6-10(15)11(16)14(9,17-3)18-4/h5-6,12H,7-8H2,1-4H3.
What are the key properties of 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
2-bromo-5-(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 2-bromo-5-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 177405892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).