1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate

C13H18O5 — CID 139698192

IUPAC1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OC)C(=O)OC1CCCCO1
InChIInChI=1S/C13H18O5/c1-9(12(14)16-3)8-10(2)13(15)18-11-6-4-5-7-17-11/h8,11H,2,4-7H2,1,3H3/b9-8+
InChIKeyQANLRZVVHHOWAL-CMDGGOBGSA-N
MW254.28 g/mol
LogP1.73
Rot. Bonds4

About 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate

1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate (PubChem CID 139698192) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate
PubChem CID139698192
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OC)C(=O)OC1CCCCO1
InChIInChI=1S/C13H18O5/c1-9(12(14)16-3)8-10(2)13(15)18-11-6-4-5-7-17-11/h8,11H,2,4-7H2,1,3H3/b9-8+
InChIKeyQANLRZVVHHOWAL-CMDGGOBGSA-N
XLogP1.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4Z)-4-ethylidene-1-methoxy-5,6-dihydro-1H-pyrano[3,4-c]pyran-8-one
CID 155569338
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CID 14702231
(1R,3R,4Z)-4-ethylidene-1,3-dimethoxy-5,6-dihydro-1H-pyrano[3,4-c]pyran-8-one
CID 14702232
(1S,3R,4Z)-4-ethylidene-1,3-dimethoxy-5,6-dihydro-1H-pyrano[3,4-c]pyran-8-one
CID 162929811
Methyl 2-ethyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
CID 10732689
methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate
CID 171813164
2,6-Octadienal, 2,6-dimethyl-8-(tetrahydro-2H-2-pyranyloxy)
CID 5367953

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The IUPAC name of 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate (CID 139698192) is 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate.
What is the SMILES notation for 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The canonical SMILES for 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate is C=C(/C=C(\C)C(=O)OC)C(=O)OC1CCCCO1.
What is the InChIKey of 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The InChIKey is QANLRZVVHHOWAL-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H18O5/c1-9(12(14)16-3)8-10(2)13(15)18-11-6-4-5-7-17-11/h8,11H,2,4-7H2,1,3H3/b9-8+.
What are the key properties of 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate?
1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate has a molecular weight of 254.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(oxan-2-yl) (E)-2-methyl-4-methylidenepent-2-enedioate is sourced from PubChem (CID 139698192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).