[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

C27H36O11 — CID 155183333

IUPAC[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(COCC(COC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C27H36O11/c1-7-21(28)12-13-26(17-35-22(29)8-2,18-36-23(30)9-3)15-34-16-27(14-33-6,19-37-24(31)10-4)20-38-25(32)11-5/h7-11H,1-5,12-20H2,6H3
InChIKeyOPQHZKQWRDTSQO-UHFFFAOYSA-N
MW536.57 g/mol
LogP2.07
Rot. Bonds22

About [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (PubChem CID 155183333) has the molecular formula C27H36O11 and a molecular weight of 536.57 g/mol. Its IUPAC name is [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
PubChem CID155183333
Molecular FormulaC27H36O11
Molecular Weight536.57 g/mol
Exact Mass536.23
IUPAC Name[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(COCC(COC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C27H36O11/c1-7-21(28)12-13-26(17-35-22(29)8-2,18-36-23(30)9-3)15-34-16-27(14-33-6,19-37-24(31)10-4)20-38-25(32)11-5/h7-11H,1-5,12-20H2,6H3
InChIKeyOPQHZKQWRDTSQO-UHFFFAOYSA-N
XLogP2.07
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-Ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
CID 20645981
(2-Methyl-5-oxohept-6-enyl) prop-2-enoate
CID 23590321
[5-Oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate
CID 58021533
[5-Oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58570179
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
[5-Oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58900824
3-[2-(4-Oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
CID 59372755
Bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate
CID 59814039
2,2-Bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate
CID 59823961
[2-Ethyl-5-oxo-2-(3-oxopent-4-enyl)hept-6-enyl] prop-2-enoate
CID 87171399
[2,2-Bis(buta-1,3-dien-2-yloxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 89190937

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The IUPAC name of [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (CID 155183333) is [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The canonical SMILES for [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is C=CC(=O)CCC(COCC(COC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The InChIKey is OPQHZKQWRDTSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O11/c1-7-21(28)12-13-26(17-35-22(29)8-2,18-36-23(30)9-3)15-34-16-27(14-33-6,19-37-24(31)10-4)20-38-25(32)11-5/h7-11H,1-5,12-20H2,6H3.
What are the key properties of [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate has a molecular weight of 536.57 g/mol, XLogP of 2.07, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is sourced from PubChem (CID 155183333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).