2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate

C14H16O4 — CID 135071577

IUPAC2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate
SMILESC=C=CCOC1(CCOC(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C14H16O4/c1-3-4-10-18-14(9-11-17-12(2)15)7-5-13(16)6-8-14/h4-8H,1,9-11H2,2H3
InChIKeyHXEBRGPCNHIIOU-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.73
Rot. Bonds6

About 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate

2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate (PubChem CID 135071577) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate
PubChem CID135071577
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate
SMILESC=C=CCOC1(CCOC(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C14H16O4/c1-3-4-10-18-14(9-11-17-12(2)15)7-5-13(16)6-8-14/h4-8H,1,9-11H2,2H3
InChIKeyHXEBRGPCNHIIOU-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate with MolForge

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Related Compounds

Hallerone
CID 11513925
Ethyl (E)-6-Acetyloxy-5,5-methyl-2-hexenoate
CID 5468052
ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate
CID 88348471
ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate
CID 10398885
tert-Butyl methyl octa-2,6-dienedioate
CID 71416757
8-O-tert-butyl 1-O-methyl (2E,6E)-octa-2,6-dienedioate
CID 92035900
ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate
CID 102358990
ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
CID 134968892
ethyl (E)-4,4-dimethyl-5-oxohex-2-enoate
CID 135020657
ethyl (2E)-4,4-dimethyl-5-oxohepta-2,6-dienoate
CID 146168633
tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 162400517
(E)-6-methoxy-6-oxohex-4-ene-1,3-diyl diacetate
CID 168267404

Frequently Asked Questions

What is the IUPAC name of 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate?
The IUPAC name of 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate (CID 135071577) is 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate.
What is the SMILES notation for 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate?
The canonical SMILES for 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate is C=C=CCOC1(CCOC(C)=O)C=CC(=O)C=C1.
What is the InChIKey of 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate?
The InChIKey is HXEBRGPCNHIIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-4-10-18-14(9-11-17-12(2)15)7-5-13(16)6-8-14/h4-8H,1,9-11H2,2H3.
What are the key properties of 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate?
2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate has a molecular weight of 248.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate is sourced from PubChem (CID 135071577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).