[6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate

C35H48O12 — CID 166689368

IUPAC[6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(COCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C35H48O12/c1-22(2)28(36)13-14-34(17-43-29(37)23(3)4,18-44-30(38)24(5)6)15-42-16-35(19-45-31(39)25(7)8,20-46-32(40)26(9)10)21-47-33(41)27(11)12/h1,3,5,7,9,11,13-21H2,2,4,6,8,10,12H3
InChIKeyJXBVABGFHINDLW-UHFFFAOYSA-N
MW660.76 g/mol
LogP4.50
Rot. Bonds23

About [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate

[6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate (PubChem CID 166689368) has the molecular formula C35H48O12 and a molecular weight of 660.76 g/mol. Its IUPAC name is [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate
PubChem CID166689368
Molecular FormulaC35H48O12
Molecular Weight660.76 g/mol
Exact Mass660.31
IUPAC Name[6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(COCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C35H48O12/c1-22(2)28(36)13-14-34(17-43-29(37)23(3)4,18-44-30(38)24(5)6)15-42-16-35(19-45-31(39)25(7)8,20-46-32(40)26(9)10)21-47-33(41)27(11)12/h1,3,5,7,9,11,13-21H2,2,4,6,8,10,12H3
InChIKeyJXBVABGFHINDLW-UHFFFAOYSA-N
XLogP4.50
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

CID 23590318
CID 23590318
CID 58664671
CID 58664671
CID 59994965
CID 59994965
CID 89189772
CID 89189772
CID 89258118
CID 89258118
CID 89275574
CID 89275574
CID 89324985
CID 89324985
CID 89367826
CID 89367826
CID 89367933
CID 89367933
CID 137483935
CID 137483935
CID 139472243
CID 139472243
CID 139472252
CID 139472252

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The IUPAC name of [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate (CID 166689368) is [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)CCC(COCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
The InChIKey is JXBVABGFHINDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O12/c1-22(2)28(36)13-14-34(17-43-29(37)23(3)4,18-44-30(38)24(5)6)15-42-16-35(19-45-31(39)25(7)8,20-46-32(40)26(9)10)21-47-33(41)27(11)12/h1,3,5,7,9,11,13-21H2,2,4,6,8,10,12H3.
What are the key properties of [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate?
[6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate has a molecular weight of 660.76 g/mol, XLogP of 4.50, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166689368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).