[2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate

C42H58O19 — CID 141014182

IUPAC[2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate
SMILESC=CC(=O)OCCCC(O)(CCCOC(=O)C=C)C(O)(CCCOC(=O)C=C)C(=O)OC(=O)C(O)(CCCOC(=O)C=C)C(O)(CCCOC(=O)C=C)CCCOC(=O)C=C
InChIInChI=1S/C42H58O19/c1-7-31(43)55-25-13-19-39(51,20-14-26-56-32(44)8-2)41(53,23-17-29-59-35(47)11-5)37(49)61-38(50)42(54,24-18-30-60-36(48)12-6)40(52,21-15-27-57-33(45)9-3)22-16-28-58-34(46)10-4/h7-12,51-54H,1-6,13-30H2
InChIKeyPEGCSRQBAHMOOC-UHFFFAOYSA-N
MW866.91 g/mol
LogP2.04
Rot. Bonds34

About [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate

[2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate (PubChem CID 141014182) has the molecular formula C42H58O19 and a molecular weight of 866.91 g/mol. Its IUPAC name is [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate.

Molecular Properties

Compound Name[2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate
PubChem CID141014182
Molecular FormulaC42H58O19
Molecular Weight866.91 g/mol
Exact Mass866.36
IUPAC Name[2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate
SMILESC=CC(=O)OCCCC(O)(CCCOC(=O)C=C)C(O)(CCCOC(=O)C=C)C(=O)OC(=O)C(O)(CCCOC(=O)C=C)C(O)(CCCOC(=O)C=C)CCCOC(=O)C=C
InChIInChI=1S/C42H58O19/c1-7-31(43)55-25-13-19-39(51,20-14-26-56-32(44)8-2)41(53,23-17-29-59-35(47)11-5)37(49)61-38(50)42(54,24-18-30-60-36(48)12-6)40(52,21-15-27-57-33(45)9-3)22-16-28-58-34(46)10-4/h7-12,51-54H,1-6,13-30H2
InChIKeyPEGCSRQBAHMOOC-UHFFFAOYSA-N
XLogP2.04
TPSA282.09 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.91
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate with MolForge

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Related Compounds

azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
CID 21463879
CID 21463879
(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
CID 18739244
[5,5-di(prop-2-enoyl)-9-prop-2-enoyloxynonyl] prop-2-enoate
CID 159187319
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3-carbamoyloxypropyl prop-2-enoate
CID 58831010
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
3-phosphanylpropyl prop-2-enoate
CID 151934369
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate?
The IUPAC name of [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate (CID 141014182) is [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate.
What is the SMILES notation for [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate?
The canonical SMILES for [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate is C=CC(=O)OCCCC(O)(CCCOC(=O)C=C)C(O)(CCCOC(=O)C=C)C(=O)OC(=O)C(O)(CCCOC(=O)C=C)C(O)(CCCOC(=O)C=C)CCCOC(=O)C=C.
What is the InChIKey of [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate?
The InChIKey is PEGCSRQBAHMOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O19/c1-7-31(43)55-25-13-19-39(51,20-14-26-56-32(44)8-2)41(53,23-17-29-59-35(47)11-5)37(49)61-38(50)42(54,24-18-30-60-36(48)12-6)40(52,21-15-27-57-33(45)9-3)22-16-28-58-34(46)10-4/h7-12,51-54H,1-6,13-30H2.
What are the key properties of [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate?
[2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate has a molecular weight of 866.91 g/mol, XLogP of 2.04, 34 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoyl] 2,3-dihydroxy-6-prop-2-enoyloxy-2,3-bis(3-prop-2-enoyloxypropyl)hexanoate is sourced from PubChem (CID 141014182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).