bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate

C22H34O14 — CID 175406908

IUPACbis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate
SMILESC=C(C)C(=O)C(OCCOC(=O)CCCCC(=O)OCCOC(C(=O)C(=C)C)C(O)(O)O)C(O)(O)O
InChIInChI=1S/C22H34O14/c1-13(2)17(25)19(21(27,28)29)35-11-9-33-15(23)7-5-6-8-16(24)34-10-12-36-20(22(30,31)32)18(26)14(3)4/h19-20,27-32H,1,3,5-12H2,2,4H3
InChIKeyJRIUQJQSVOYAMM-UHFFFAOYSA-N
MW522.50 g/mol
LogP-2.04
Rot. Bonds19

About bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate

bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate (PubChem CID 175406908) has the molecular formula C22H34O14 and a molecular weight of 522.50 g/mol. Its IUPAC name is bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate
PubChem CID175406908
Molecular FormulaC22H34O14
Molecular Weight522.50 g/mol
Exact Mass522.19
IUPAC Namebis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate
SMILESC=C(C)C(=O)C(OCCOC(=O)CCCCC(=O)OCCOC(C(=O)C(=C)C)C(O)(O)O)C(O)(O)O
InChIInChI=1S/C22H34O14/c1-13(2)17(25)19(21(27,28)29)35-11-9-33-15(23)7-5-6-8-16(24)34-10-12-36-20(22(30,31)32)18(26)14(3)4/h19-20,27-32H,1,3,5-12H2,2,4H3
InChIKeyJRIUQJQSVOYAMM-UHFFFAOYSA-N
XLogP-2.04
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
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4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
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1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
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sodium 5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoate
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2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
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1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
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Frequently Asked Questions

What is the IUPAC name of bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate?
The IUPAC name of bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate (CID 175406908) is bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate.
What is the SMILES notation for bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate?
The canonical SMILES for bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate is C=C(C)C(=O)C(OCCOC(=O)CCCCC(=O)OCCOC(C(=O)C(=C)C)C(O)(O)O)C(O)(O)O.
What is the InChIKey of bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate?
The InChIKey is JRIUQJQSVOYAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O14/c1-13(2)17(25)19(21(27,28)29)35-11-9-33-15(23)7-5-6-8-16(24)34-10-12-36-20(22(30,31)32)18(26)14(3)4/h19-20,27-32H,1,3,5-12H2,2,4H3.
What are the key properties of bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate?
bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate has a molecular weight of 522.50 g/mol, XLogP of -2.04, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl)oxyethyl] hexanedioate is sourced from PubChem (CID 175406908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).