(3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid

C28H44O9 — CID 23786266

IUPAC(3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid
SMILESC/C=C(\C)CC(/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C/C(O)C/C=C/C(O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C28H44O9/c1-7-16(2)13-21(27(34)35)15-20(6)25(32)19(5)14-18(4)24(31)17(3)11-12-22(29)9-8-10-23(30)26(33)28(36)37/h7-8,10-12,14-15,17,19,21-26,29-33H,9,13H2,1-6H3,(H,34,35)(H,36,37)/b10-8+,12-11+,16-7+,18-14+,20-15+
InChIKeyYKAQENKKQWMYFZ-SLELSECNSA-N
MW524.65 g/mol
LogP2.60
Rot. Bonds16

About (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid

(3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid (PubChem CID 23786266) has the molecular formula C28H44O9 and a molecular weight of 524.65 g/mol. Its IUPAC name is (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid.

Molecular Properties

Compound Name(3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid
PubChem CID23786266
Molecular FormulaC28H44O9
Molecular Weight524.65 g/mol
Exact Mass524.30
IUPAC Name(3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid
SMILESC/C=C(\C)CC(/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C/C(O)C/C=C/C(O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C28H44O9/c1-7-16(2)13-21(27(34)35)15-20(6)25(32)19(5)14-18(4)24(31)17(3)11-12-22(29)9-8-10-23(30)26(33)28(36)37/h7-8,10-12,14-15,17,19,21-26,29-33H,9,13H2,1-6H3,(H,34,35)(H,36,37)/b10-8+,12-11+,16-7+,18-14+,20-15+
InChIKeyYKAQENKKQWMYFZ-SLELSECNSA-N
XLogP2.60
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 52.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid?
The IUPAC name of (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid (CID 23786266) is (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid.
What is the SMILES notation for (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid?
The canonical SMILES for (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid is C/C=C(\C)CC(/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C/C(O)C/C=C/C(O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid?
The InChIKey is YKAQENKKQWMYFZ-SLELSECNSA-N. The full InChI is InChI=1S/C28H44O9/c1-7-16(2)13-21(27(34)35)15-20(6)25(32)19(5)14-18(4)24(31)17(3)11-12-22(29)9-8-10-23(30)26(33)28(36)37/h7-8,10-12,14-15,17,19,21-26,29-33H,9,13H2,1-6H3,(H,34,35)(H,36,37)/b10-8+,12-11+,16-7+,18-14+,20-15+.
What are the key properties of (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid?
(3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid has a molecular weight of 524.65 g/mol, XLogP of 2.60, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid is sourced from PubChem (CID 23786266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).