[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate

C23H36O7 — CID 118667283

IUPAC[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)C(C)(C)OC(C)/C=C/CC(C)(C)OC(C)(C)COC(=O)C=C
InChIInChI=1S/C23H36O7/c1-10-19(25)27-15-18(24)23(8,9)29-17(3)13-12-14-21(4,5)30-22(6,7)16-28-20(26)11-2/h10-13,17H,1-2,14-16H2,3-9H3/b13-12+
InChIKeyQKNZSSCXSUSKBO-OUKQBFOZSA-N
MW424.53 g/mol
LogP3.72
Rot. Bonds14

About [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate

[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate (PubChem CID 118667283) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate.

Molecular Properties

Compound Name[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate
PubChem CID118667283
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)C(C)(C)OC(C)/C=C/CC(C)(C)OC(C)(C)COC(=O)C=C
InChIInChI=1S/C23H36O7/c1-10-19(25)27-15-18(24)23(8,9)29-17(3)13-12-14-21(4,5)30-22(6,7)16-28-20(26)11-2/h10-13,17H,1-2,14-16H2,3-9H3/b13-12+
InChIKeyQKNZSSCXSUSKBO-OUKQBFOZSA-N
XLogP3.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10696286
2-(2,6,6-Trimethyl-5-oxopyran-2-yl)ethyl acetate
CID 11053346
[(1S,5R)-5-acetyloxy-5-(methoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 23255408
(5-Prop-2-enoyloxy-5-prop-1-enylocta-2,6-dien-4-yl) prop-2-enoate
CID 87847268
4-(2-Methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl prop-2-enoate
CID 88957660
[2-Methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
CID 89151525
2-[2-[6-(2-Ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate
CID 123354943
[2-(2-Methylprop-2-enoyloxymethyl)-2-(2-oxobut-3-enoxy)butyl] 2-methylprop-2-enoate
CID 130252606
1-(2-Methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl prop-2-enoate
CID 134185939
ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate
CID 144507860
ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate
CID 144507862
tert-butyl 2-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenoxy]butanoate
CID 145744249

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate?
The IUPAC name of [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate (CID 118667283) is [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate.
What is the SMILES notation for [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate?
The canonical SMILES for [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate is C=CC(=O)OCC(=O)C(C)(C)OC(C)/C=C/CC(C)(C)OC(C)(C)COC(=O)C=C.
What is the InChIKey of [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate?
The InChIKey is QKNZSSCXSUSKBO-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H36O7/c1-10-19(25)27-15-18(24)23(8,9)29-17(3)13-12-14-21(4,5)30-22(6,7)16-28-20(26)11-2/h10-13,17H,1-2,14-16H2,3-9H3/b13-12+.
What are the key properties of [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate?
[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate has a molecular weight of 424.53 g/mol, XLogP of 3.72, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate is sourced from PubChem (CID 118667283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).