dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate

C14H22O5 — CID 15706698

IUPACdimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate
SMILESC/C=C/C(=O)C(C)C(CC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O5/c1-6-8-11(15)9(3)10(7-2)12(13(16)18-4)14(17)19-5/h6,8-10,12H,7H2,1-5H3/b8-6+
InChIKeyYOGSNOBQGCIMEH-SOFGYWHQSA-N
MW270.32 g/mol
LogP1.76
Rot. Bonds7

About dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate

dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate (PubChem CID 15706698) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate
PubChem CID15706698
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namedimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate
SMILESC/C=C/C(=O)C(C)C(CC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O5/c1-6-8-11(15)9(3)10(7-2)12(13(16)18-4)14(17)19-5/h6,8-10,12H,7H2,1-5H3/b8-6+
InChIKeyYOGSNOBQGCIMEH-SOFGYWHQSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-hydroxy-6-methyl-2-oxo-3-cyclohexene-1-carboxylate
CID 3766543
4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
4,5-Didehydrojasmonate
CID 135563779
methyl 2-[3-iodo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 44562651
propan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70681997
ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684113
propyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684114
butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70686255
butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70688377
2-methoxyethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70692567
pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70694615

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate (CID 15706698) is dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate is C/C=C/C(=O)C(C)C(CC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate?
The InChIKey is YOGSNOBQGCIMEH-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22O5/c1-6-8-11(15)9(3)10(7-2)12(13(16)18-4)14(17)19-5/h6,8-10,12H,7H2,1-5H3/b8-6+.
What are the key properties of dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate?
dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate has a molecular weight of 270.32 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate is sourced from PubChem (CID 15706698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).