[(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate

C12H16O4 — CID 162639410

IUPAC[(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate
SMILESCOC1=C(O)C=CC(/C=C/COC(C)=O)C1
InChIInChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,10,14H,7-8H2,1-2H3/b4-3+
InChIKeyXLYSTWSBJVPCGK-ONEGZZNKSA-N
MW224.26 g/mol
LogP2.10
Rot. Bonds4

About [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate

[(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate (PubChem CID 162639410) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate
PubChem CID162639410
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate
SMILESCOC1=C(O)C=CC(/C=C/COC(C)=O)C1
InChIInChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,10,14H,7-8H2,1-2H3/b4-3+
InChIKeyXLYSTWSBJVPCGK-ONEGZZNKSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
CID 44566950
(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
CID 44566949
Dihydro-ferulic acid
CID 17865499
4-(4-Methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid
CID 86084831
Novae-zelandin B
CID 101379191
Marinopyrone B
CID 132535200
Marinopyrone C
CID 132535201
Dihydroconiferyldihydro-p-coumarate
CID 134716372
Saturnispol G
CID 139590672
(s)-6-(s-Butyl)-5-(hydroxymethyl)-4-methoxy-2h-pyran-2-one
CID 145915976
Cylindropyrone A
CID 146684065
4-Hydroxy-6-(5-hydroxypent-1-enyl)-3-methylpyran-2-one
CID 163031867

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate (CID 162639410) is [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate is COC1=C(O)C=CC(/C=C/COC(C)=O)C1.
What is the InChIKey of [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate?
The InChIKey is XLYSTWSBJVPCGK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,10,14H,7-8H2,1-2H3/b4-3+.
What are the key properties of [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate?
[(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate has a molecular weight of 224.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] acetate is sourced from PubChem (CID 162639410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).