ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate

C12H16O6 — CID 102105540

IUPACethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(O)=C1OC(C)(C)C
InChIInChI=1S/C12H16O6/c1-5-16-8(13)6-7-10(18-12(2,3)4)9(14)11(15)17-7/h6,14H,5H2,1-4H3/b7-6-
InChIKeyZSLFHNXUGYCJIM-SREVYHEPSA-N
MW256.25 g/mol
LogP1.57
Rot. Bonds3

About ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate

ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate (PubChem CID 102105540) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate
PubChem CID102105540
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(O)=C1OC(C)(C)C
InChIInChI=1S/C12H16O6/c1-5-16-8(13)6-7-10(18-12(2,3)4)9(14)11(15)17-7/h6,14H,5H2,1-4H3/b7-6-
InChIKeyZSLFHNXUGYCJIM-SREVYHEPSA-N
XLogP1.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (2Z,4Z)-2,5-dihydroxyhexa-2,4-dienedioate
CID 54681595
2-Propenoic acid, 3-(4-methoxy-6-oxo-6H-pyran-2-yl)-, ethyl ester
CID 54679369
diethyl (2Z,4E)-2-hydroxyhexa-2,4-dienedioate
CID 54733811
butyl (Z)-2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate
CID 54738074
methyl (2Z)-2-(4-hydroxy-3-methoxy-5-oxofuran-2-ylidene)acetate
CID 101032163
ethyl (2Z)-2-fluoro-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 135014961
ethyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 54707019
Ethyl 2-hydroxy-3-(4-methoxy-2-oxo-2H-pyran-6-yl)-2-propenoate
CID 363428
Diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
Butyl 2-hydroxy-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enoate
CID 68113710
3-Hydroxy-4-methoxy-5-methylidenefuran-2-one
CID 14314907
ethyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 54689438

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate (CID 102105540) is ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate is CCOC(=O)/C=C1\OC(=O)C(O)=C1OC(C)(C)C.
What is the InChIKey of ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate?
The InChIKey is ZSLFHNXUGYCJIM-SREVYHEPSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-16-8(13)6-7-10(18-12(2,3)4)9(14)11(15)17-7/h6,14H,5H2,1-4H3/b7-6-.
What are the key properties of ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate?
ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate has a molecular weight of 256.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 102105540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).