(E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid

C23H30O6 — CID 135480126

IUPAC(E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid
SMILESCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/C(=O)O)oc1=O
InChIInChI=1S/C23H30O6/c1-5-6-9-15(2)12-13-17(4)22(27)21-18(24)14-19(29-23(21)28)16(3)10-7-8-11-20(25)26/h8,11-14,16,24H,5-7,9-10H2,1-4H3,(H,25,26)/b11-8+,15-12+,17-13+
InChIKeyMCSRQWFKMLLCPL-ZQSUIBKJSA-N
MW402.49 g/mol
LogP5.14
Rot. Bonds11

About (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid

(E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid (PubChem CID 135480126) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid
PubChem CID135480126
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid
SMILESCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/C(=O)O)oc1=O
InChIInChI=1S/C23H30O6/c1-5-6-9-15(2)12-13-17(4)22(27)21-18(24)14-19(29-23(21)28)16(3)10-7-8-11-20(25)26/h8,11-14,16,24H,5-7,9-10H2,1-4H3,(H,25,26)/b11-8+,15-12+,17-13+
InChIKeyMCSRQWFKMLLCPL-ZQSUIBKJSA-N
XLogP5.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid?
The IUPAC name of (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid (CID 135480126) is (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid.
What is the SMILES notation for (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid?
The canonical SMILES for (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid is CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/C(=O)O)oc1=O.
What is the InChIKey of (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid?
The InChIKey is MCSRQWFKMLLCPL-ZQSUIBKJSA-N. The full InChI is InChI=1S/C23H30O6/c1-5-6-9-15(2)12-13-17(4)22(27)21-18(24)14-19(29-23(21)28)16(3)10-7-8-11-20(25)26/h8,11-14,16,24H,5-7,9-10H2,1-4H3,(H,25,26)/b11-8+,15-12+,17-13+.
What are the key properties of (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid?
(E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid is sourced from PubChem (CID 135480126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).