(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid

C15H16O6 — CID 162924801

IUPAC(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
SMILESCCCC[C@]1(C)C=C/C(=C2/C(=O)O/C(=C\C(=O)O)C2=O)O1
InChIInChI=1S/C15H16O6/c1-3-4-6-15(2)7-5-9(21-15)12-13(18)10(8-11(16)17)20-14(12)19/h5,7-8H,3-4,6H2,1-2H3,(H,16,17)/b10-8-,12-9-/t15-/m1/s1
InChIKeyNPKYNQPMKHIDCY-WQKHGGJESA-N
MW292.29 g/mol
LogP1.87
Rot. Bonds4

About (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid

(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid (PubChem CID 162924801) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
PubChem CID162924801
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
SMILESCCCC[C@]1(C)C=C/C(=C2/C(=O)O/C(=C\C(=O)O)C2=O)O1
InChIInChI=1S/C15H16O6/c1-3-4-6-15(2)7-5-9(21-15)12-13(18)10(8-11(16)17)20-14(12)19/h5,7-8H,3-4,6H2,1-2H3,(H,16,17)/b10-8-,12-9-/t15-/m1/s1
InChIKeyNPKYNQPMKHIDCY-WQKHGGJESA-N
XLogP1.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Gregatin G1
CID 156581011
Gregatin G2
CID 156581012
Asperfuranone C
CID 146683351
Asperfuranone B
CID 146683350
methyl (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetate
CID 162923677
(2Z)-2-[(4E)-4-[(5R)-5-butyl-5-methyloxolan-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
CID 162973113
Italicic acid
CID 5388581
3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione
CID 170988195
(S)-3-butyryl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700085
3-Butyryl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700094
tert-butyl (E,4Z)-4-hydroxy-4-[(5R)-5-methyl-2,4-dioxooxolan-3-ylidene]but-2-enoate
CID 134861162
(3Z)-3-[(2E,4E,6E,8E)-1-hydroxy-2,6,8-trimethyldeca-2,4,6,8-tetraenylidene]-5-methylideneoxolane-2,4-dione
CID 135011837

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid (CID 162924801) is (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid is CCCC[C@]1(C)C=C/C(=C2/C(=O)O/C(=C\C(=O)O)C2=O)O1.
What is the InChIKey of (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid?
The InChIKey is NPKYNQPMKHIDCY-WQKHGGJESA-N. The full InChI is InChI=1S/C15H16O6/c1-3-4-6-15(2)7-5-9(21-15)12-13(18)10(8-11(16)17)20-14(12)19/h5,7-8H,3-4,6H2,1-2H3,(H,16,17)/b10-8-,12-9-/t15-/m1/s1.
What are the key properties of (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid?
(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid has a molecular weight of 292.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid is sourced from PubChem (CID 162924801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).