(4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate

C12H14O4 — CID 123354191

IUPAC(4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate
SMILESC=CC(=C)C=CC(=O)OC1C(=O)OCC1C
InChIInChI=1S/C12H14O4/c1-4-8(2)5-6-10(13)16-11-9(3)7-15-12(11)14/h4-6,9,11H,1-2,7H2,3H3
InChIKeySFFRFOSXSYYBCY-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.39
Rot. Bonds4

About (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate

(4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate (PubChem CID 123354191) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate.

Molecular Properties

Compound Name(4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate
PubChem CID123354191
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate
SMILESC=CC(=C)C=CC(=O)OC1C(=O)OCC1C
InChIInChI=1S/C12H14O4/c1-4-8(2)5-6-10(13)16-11-9(3)7-15-12(11)14/h4-6,9,11H,1-2,7H2,3H3
InChIKeySFFRFOSXSYYBCY-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-acetyloxy-2-(4-ethenyl-2-oxooxolan-3-ylidene)acetate
CID 135056854
(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10621604
[(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate
CID 57306161
[(3S,3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2-methylprop-2-enoate
CID 59711471
(2-Oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate
CID 59711474
(2-Oxooxolan-3-yl) 3-methyl-2-methylidenebutanoate
CID 68186572
2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate
CID 89319367
(4-Methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate
CID 123219782
(2-oxooxolan-3-yl) (E)-2-methylbut-2-enoate
CID 142573755
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate
CID 144509449
2-[(E,4E)-2-methyl-4-(4-methylidene-2,5-dioxooxolan-3-ylidene)but-2-enoyl]oxypropanoic acid
CID 163932450
(4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
CID 173471950

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate?
The IUPAC name of (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate (CID 123354191) is (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate.
What is the SMILES notation for (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate?
The canonical SMILES for (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate is C=CC(=C)C=CC(=O)OC1C(=O)OCC1C.
What is the InChIKey of (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate?
The InChIKey is SFFRFOSXSYYBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-8(2)5-6-10(13)16-11-9(3)7-15-12(11)14/h4-6,9,11H,1-2,7H2,3H3.
What are the key properties of (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate?
(4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate has a molecular weight of 222.24 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate is sourced from PubChem (CID 123354191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).