6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one

C16H22O4 — CID 139664516

IUPAC6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one
SMILESCCC1=CC(C=CCOCC2COCOC2)C(=O)C=C1
InChIInChI=1S/C16H22O4/c1-2-13-5-6-16(17)15(8-13)4-3-7-18-9-14-10-19-12-20-11-14/h3-6,8,14-15H,2,7,9-12H2,1H3
InChIKeyVWGBSXZYUDNSJT-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.27
Rot. Bonds6

About 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one

6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one (PubChem CID 139664516) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one
PubChem CID139664516
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one
SMILESCCC1=CC(C=CCOCC2COCOC2)C(=O)C=C1
InChIInChI=1S/C16H22O4/c1-2-13-5-6-16(17)15(8-13)4-3-7-18-9-14-10-19-12-20-11-14/h3-6,8,14-15H,2,7,9-12H2,1H3
InChIKeyVWGBSXZYUDNSJT-UHFFFAOYSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one (CID 139664516) is 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one is CCC1=CC(C=CCOCC2COCOC2)C(=O)C=C1.
What is the InChIKey of 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one?
The InChIKey is VWGBSXZYUDNSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-13-5-6-16(17)15(8-13)4-3-7-18-9-14-10-19-12-20-11-14/h3-6,8,14-15H,2,7,9-12H2,1H3.
What are the key properties of 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one?
6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one has a molecular weight of 278.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-dioxan-5-ylmethoxy)prop-1-enyl]-4-ethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 139664516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).