(E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal

C10H12O3 — CID 56649934

IUPAC(E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal
SMILESC=C1C(=O)OC[C@@H]1C/C=C(\C)C=O
InChIInChI=1S/C10H12O3/c1-7(5-11)3-4-9-6-13-10(12)8(9)2/h3,5,9H,2,4,6H2,1H3/b7-3+/t9-/m0/s1
InChIKeyARQXVBHZLIMZFL-HMVTZJNGSA-N
MW180.20 g/mol
LogP1.25
Rot. Bonds3

About (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal

(E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal (PubChem CID 56649934) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal
PubChem CID56649934
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal
SMILESC=C1C(=O)OC[C@@H]1C/C=C(\C)C=O
InChIInChI=1S/C10H12O3/c1-7(5-11)3-4-9-6-13-10(12)8(9)2/h3,5,9H,2,4,6H2,1H3/b7-3+/t9-/m0/s1
InChIKeyARQXVBHZLIMZFL-HMVTZJNGSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Anthecotulide
CID 11962174
[(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate
CID 137661512
(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
CID 12050675
4-(3,7-Dimethyl-5-oxoocta-2,6-dienyl)-3-methylideneoxolan-2-one
CID 73154518
[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
CID 14733726
(Z)-2-methyl-3-[(2S,3S,4S)-4-methyl-3-[(Z)-3-methyl-4-oxopent-2-enyl]-5-oxooxolan-2-yl]prop-2-enal
CID 101663346
Vibralactone M
CID 139584560
[(1R,2E,6E)-7-methyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
CID 162817354
[(1S,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
CID 163022030
(3E,4S)-3-ethylidene-2-oxo-tetrahydropyran-4-carbaldehyde
CID 134816610
(4R)-3-Ethylidene-4-(2-oxoethyl)tetrahydrofuran-2-one
CID 10080588
Dihydrophthalide
CID 13435334

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal?
The IUPAC name of (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal (CID 56649934) is (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal.
What is the SMILES notation for (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal?
The canonical SMILES for (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal is C=C1C(=O)OC[C@@H]1C/C=C(\C)C=O.
What is the InChIKey of (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal?
The InChIKey is ARQXVBHZLIMZFL-HMVTZJNGSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(5-11)3-4-9-6-13-10(12)8(9)2/h3,5,9H,2,4,6H2,1H3/b7-3+/t9-/m0/s1.
What are the key properties of (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal?
(E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal has a molecular weight of 180.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal is sourced from PubChem (CID 56649934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).