6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate

C18H22O8 — CID 90924447

IUPAC6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate
SMILESC=C(C)C(=O)OC(=O)CCCC(=O)OC(=O)C(C)=CCC(=C)C(=O)OC
InChIInChI=1S/C18H22O8/c1-11(2)16(21)25-14(19)7-6-8-15(20)26-18(23)13(4)10-9-12(3)17(22)24-5/h10H,1,3,6-9H2,2,4-5H3
InChIKeyHVGQIQURMRZYNQ-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.94
Rot. Bonds9

About 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate

6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate (PubChem CID 90924447) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate.

Molecular Properties

Compound Name6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate
PubChem CID90924447
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate
SMILESC=C(C)C(=O)OC(=O)CCCC(=O)OC(=O)C(C)=CCC(=C)C(=O)OC
InChIInChI=1S/C18H22O8/c1-11(2)16(21)25-14(19)7-6-8-15(20)26-18(23)13(4)10-9-12(3)17(22)24-5/h10H,1,3,6-9H2,2,4-5H3
InChIKeyHVGQIQURMRZYNQ-UHFFFAOYSA-N
XLogP1.94
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate with MolForge

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Related Compounds

Methyl 2-propylpent-2-enoate
CID 10241045
methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
CID 91933889
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
Glutaric acid, di(geranyl) ester
CID 22743984
Qpeluvabrvnwos-uhfffaoysa-
CID 13642355
diethyl (4E)-2-methylidene-4-(2,2,2-trifluoroethylidene)pentanedioate
CID 101501476
Glutaric acid, di(neryl) ester
CID 91694958
3(Methoxycarbonylmethylene)glutaric acid dimethylester
CID 12053850
diethyl (E)-2-propylbut-2-enedioate
CID 12508253
ethyl (2E)-2-ethylidenepentanoate
CID 15142833
1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate
CID 134916517
Glutaric acid, 3-methylbut-2-en-1-yl cis-hex-3-enyl ester
CID 91694876

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate?
The IUPAC name of 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate (CID 90924447) is 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate.
What is the SMILES notation for 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate?
The canonical SMILES for 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate is C=C(C)C(=O)OC(=O)CCCC(=O)OC(=O)C(C)=CCC(=C)C(=O)OC.
What is the InChIKey of 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate?
The InChIKey is HVGQIQURMRZYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-11(2)16(21)25-14(19)7-6-8-15(20)26-18(23)13(4)10-9-12(3)17(22)24-5/h10H,1,3,6-9H2,2,4-5H3.
What are the key properties of 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate?
6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate has a molecular weight of 366.37 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate is sourced from PubChem (CID 90924447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).