methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate

C16H18O6 — CID 162923676

IUPACmethyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate
SMILESCCCCC1(C)C=CC(=C2C(=O)OC(=CC(=O)OC)C2=O)O1
InChIInChI=1S/C16H18O6/c1-4-5-7-16(2)8-6-10(22-16)13-14(18)11(21-15(13)19)9-12(17)20-3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyJXPYUBCGMFPIBF-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate

methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate (PubChem CID 162923676) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate
PubChem CID162923676
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namemethyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate
SMILESCCCCC1(C)C=CC(=C2C(=O)OC(=CC(=O)OC)C2=O)O1
InChIInChI=1S/C16H18O6/c1-4-5-7-16(2)8-6-10(22-16)13-14(18)11(21-15(13)19)9-12(17)20-3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyJXPYUBCGMFPIBF-UHFFFAOYSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(-)-Rotiorin
CID 11574449
Clavulolactone I
CID 5283229
methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate
CID 73353794
clavulolactone II
CID 5283230
clavulolactone III
CID 5283231
Rotiorin
CID 90470745
trihazone D
CID 162680195
[(2E)-4-[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)prop-2-enoxy]penta-2,4-dien-2-yl] acetate
CID 44299068
methyl (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetate
CID 162923677
(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
CID 162924801
[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate
CID 163193116
Aspertetronin A, (S)-(+)-
CID 162623539

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate?
The IUPAC name of methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate (CID 162923676) is methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate.
What is the SMILES notation for methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate?
The canonical SMILES for methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate is CCCCC1(C)C=CC(=C2C(=O)OC(=CC(=O)OC)C2=O)O1.
What is the InChIKey of methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate?
The InChIKey is JXPYUBCGMFPIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-4-5-7-16(2)8-6-10(22-16)13-14(18)11(21-15(13)19)9-12(17)20-3/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate?
methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate has a molecular weight of 306.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-butyl-5-methylfuran-2-ylidene)-3,5-dioxooxolan-2-ylidene]acetate is sourced from PubChem (CID 162923676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).