1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate

C42H58O15 — CID 170682341

IUPAC1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate
SMILESC=C(C)C(=O)CCC(COC(=O)CC(C)CCC(=O)OCC(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/C42H58O15/c1-26(2)33(43)16-17-41(20-53-36(46)27(3)4,21-54-37(47)28(5)6)19-52-35(45)18-32(13)14-15-34(44)51-22-42(23-55-38(48)29(7)8,24-56-39(49)30(9)10)25-57-40(50)31(11)12/h32H,1,3,5,7,9,11,14-25H2,2,4,6,8,10,12-13H3
InChIKeyRZEGSBFYVMDTLN-UHFFFAOYSA-N
MW802.91 g/mol
LogP5.37
Rot. Bonds28

About 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate

1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate (PubChem CID 170682341) has the molecular formula C42H58O15 and a molecular weight of 802.91 g/mol. Its IUPAC name is 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate.

Molecular Properties

Compound Name1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate
PubChem CID170682341
Molecular FormulaC42H58O15
Molecular Weight802.91 g/mol
Exact Mass802.38
IUPAC Name1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate
SMILESC=C(C)C(=O)CCC(COC(=O)CC(C)CCC(=O)OCC(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/C42H58O15/c1-26(2)33(43)16-17-41(20-53-36(46)27(3)4,21-54-37(47)28(5)6)19-52-35(45)18-32(13)14-15-34(44)51-22-42(23-55-38(48)29(7)8,24-56-39(49)30(9)10)25-57-40(50)31(11)12/h32H,1,3,5,7,9,11,14-25H2,2,4,6,8,10,12-13H3
InChIKeyRZEGSBFYVMDTLN-UHFFFAOYSA-N
XLogP5.37
TPSA201.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.91
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate?
The IUPAC name of 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate (CID 170682341) is 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate.
What is the SMILES notation for 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate?
The canonical SMILES for 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate is C=C(C)C(=O)CCC(COC(=O)CC(C)CCC(=O)OCC(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 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate?
The InChIKey is RZEGSBFYVMDTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O15/c1-26(2)33(43)16-17-41(20-53-36(46)27(3)4,21-54-37(47)28(5)6)19-52-35(45)18-32(13)14-15-34(44)51-22-42(23-55-38(48)29(7)8,24-56-39(49)30(9)10)25-57-40(50)31(11)12/h32H,1,3,5,7,9,11,14-25H2,2,4,6,8,10,12-13H3.
What are the key properties of 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate?
1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate has a molecular weight of 802.91 g/mol, XLogP of 5.37, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate is sourced from PubChem (CID 170682341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).