(2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

C36H54O11 — CID 6279153

IUPAC(2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILESCCCCC1(OC(=O)CCC(=O)O)CCC2(CCC(C)C(C/C=C(C)\C=C\C(O)C(C)/C=C/C(=O)O)O2)OC1CC/C(C)=C/C(=O)O
InChIInChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-9,11-12,15,23,26-30,37H,6-7,10,13-14,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,15-11+,24-9-,25-23+
InChIKeyWBKGGGSUUMPJST-PXGHNPTFSA-N
MW662.82 g/mol
LogP6.36
Rot. Bonds18

About (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

(2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (PubChem CID 6279153) has the molecular formula C36H54O11 and a molecular weight of 662.82 g/mol. Its IUPAC name is (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

Molecular Properties

Compound Name(2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
PubChem CID6279153
Molecular FormulaC36H54O11
Molecular Weight662.82 g/mol
Exact Mass662.37
IUPAC Name(2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILESCCCCC1(OC(=O)CCC(=O)O)CCC2(CCC(C)C(C/C=C(C)\C=C\C(O)C(C)/C=C/C(=O)O)O2)OC1CC/C(C)=C/C(=O)O
InChIInChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-9,11-12,15,23,26-30,37H,6-7,10,13-14,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,15-11+,24-9-,25-23+
InChIKeyWBKGGGSUUMPJST-PXGHNPTFSA-N
XLogP6.36
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
The IUPAC name of (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (CID 6279153) is (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.
What is the SMILES notation for (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
The canonical SMILES for (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is CCCCC1(OC(=O)CCC(=O)O)CCC2(CCC(C)C(C/C=C(C)\C=C\C(O)C(C)/C=C/C(=O)O)O2)OC1CC/C(C)=C/C(=O)O.
What is the InChIKey of (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
The InChIKey is WBKGGGSUUMPJST-PXGHNPTFSA-N. The full InChI is InChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-9,11-12,15,23,26-30,37H,6-7,10,13-14,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,15-11+,24-9-,25-23+.
What are the key properties of (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
(2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid has a molecular weight of 662.82 g/mol, XLogP of 6.36, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is sourced from PubChem (CID 6279153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).