[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate

C46H58O13 — CID 141046794

IUPAC[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(COCC(COC(=O)/C=C/C=C/C)(COC(=O)/C=C/C=C/C)COC(=O)/C=C/C=C/C)(COC(=O)/C=C/C=C/C)COC(=O)/C=C/C=C/C
InChIInChI=1S/C46H58O13/c1-7-13-19-25-39(47)54-33-45(34-55-40(48)26-20-14-8-2,35-56-41(49)27-21-15-9-3)31-53-32-46(36-57-42(50)28-22-16-10-4,37-58-43(51)29-23-17-11-5)38-59-44(52)30-24-18-12-6/h7-30H,31-38H2,1-6H3/b13-7+,14-8+,15-9+,16-10+,17-11+,18-12+,25-19+,26-20+,27-21+,28-22+,29-23+,30-24+
InChIKeyCKVAHSCYLRMNBT-XTAOUJEZSA-N
MW818.96 g/mol
LogP7.03
Rot. Bonds28

About [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate

[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 141046794) has the molecular formula C46H58O13 and a molecular weight of 818.96 g/mol. Its IUPAC name is [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID141046794
Molecular FormulaC46H58O13
Molecular Weight818.96 g/mol
Exact Mass818.39
IUPAC Name[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(COCC(COC(=O)/C=C/C=C/C)(COC(=O)/C=C/C=C/C)COC(=O)/C=C/C=C/C)(COC(=O)/C=C/C=C/C)COC(=O)/C=C/C=C/C
InChIInChI=1S/C46H58O13/c1-7-13-19-25-39(47)54-33-45(34-55-40(48)26-20-14-8-2,35-56-41(49)27-21-15-9-3)31-53-32-46(36-57-42(50)28-22-16-10-4,37-58-43(51)29-23-17-11-5)38-59-44(52)30-24-18-12-6/h7-30H,31-38H2,1-6H3/b13-7+,14-8+,15-9+,16-10+,17-11+,18-12+,25-19+,26-20+,27-21+,28-22+,29-23+,30-24+
InChIKeyCKVAHSCYLRMNBT-XTAOUJEZSA-N
XLogP7.03
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.96
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate with MolForge

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Related Compounds

2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469584
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
[3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate
CID 141022171
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748

Frequently Asked Questions

What is the IUPAC name of [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate (CID 141046794) is [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(COCC(COC(=O)/C=C/C=C/C)(COC(=O)/C=C/C=C/C)COC(=O)/C=C/C=C/C)(COC(=O)/C=C/C=C/C)COC(=O)/C=C/C=C/C.
What is the InChIKey of [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is CKVAHSCYLRMNBT-XTAOUJEZSA-N. The full InChI is InChI=1S/C46H58O13/c1-7-13-19-25-39(47)54-33-45(34-55-40(48)26-20-14-8-2,35-56-41(49)27-21-15-9-3)31-53-32-46(36-57-42(50)28-22-16-10-4,37-58-43(51)29-23-17-11-5)38-59-44(52)30-24-18-12-6/h7-30H,31-38H2,1-6H3/b13-7+,14-8+,15-9+,16-10+,17-11+,18-12+,25-19+,26-20+,27-21+,28-22+,29-23+,30-24+.
What are the key properties of [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate?
[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 818.96 g/mol, XLogP of 7.03, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 141046794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).