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

C14H20O5 — CID 101085251

IUPAC4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C2OCC(C)(C)CO2)C=CC1=O
InChIInChI=1S/C14H20O5/c1-13(2)8-18-12(19-9-13)10-5-6-11(15)14(7-10,16-3)17-4/h5-7,12H,8-9H2,1-4H3
InChIKeyKWIJVYUKVPITPZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.44
Rot. Bonds3

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

4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101085251) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101085251
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C2OCC(C)(C)CO2)C=CC1=O
InChIInChI=1S/C14H20O5/c1-13(2)8-18-12(19-9-13)10-5-6-11(15)14(7-10,16-3)17-4/h5-7,12H,8-9H2,1-4H3
InChIKeyKWIJVYUKVPITPZ-UHFFFAOYSA-N
XLogP1.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.44
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-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101085251) is 4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C=C(C2OCC(C)(C)CO2)C=CC1=O.
What is the InChIKey of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is KWIJVYUKVPITPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-13(2)8-18-12(19-9-13)10-5-6-11(15)14(7-10,16-3)17-4/h5-7,12H,8-9H2,1-4H3.
What are the key properties of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 268.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101085251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).