(E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid

C20H24O8 — CID 6440374

IUPAC(E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid
SMILESCC(=O)/C=C/CCC(=O)/C=C/C(=O)O[C@@H](CCC(=O)/C=C/C(=O)O)CC(C)=O
InChIInChI=1S/C20H24O8/c1-14(21)5-3-4-6-16(23)9-12-20(27)28-18(13-15(2)22)10-7-17(24)8-11-19(25)26/h3,5,8-9,11-12,18H,4,6-7,10,13H2,1-2H3,(H,25,26)/b5-3+,11-8+,12-9+/t18-/m0/s1
InChIKeyBXDWMBHVQJFBPQ-DYAGYSKXSA-N
MW392.40 g/mol
LogP1.92
Rot. Bonds14

About (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid

(E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid (PubChem CID 6440374) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid.

Molecular Properties

Compound Name(E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid
PubChem CID6440374
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid
SMILESCC(=O)/C=C/CCC(=O)/C=C/C(=O)O[C@@H](CCC(=O)/C=C/C(=O)O)CC(C)=O
InChIInChI=1S/C20H24O8/c1-14(21)5-3-4-6-16(23)9-12-20(27)28-18(13-15(2)22)10-7-17(24)8-11-19(25)26/h3,5,8-9,11-12,18H,4,6-7,10,13H2,1-2H3,(H,25,26)/b5-3+,11-8+,12-9+/t18-/m0/s1
InChIKeyBXDWMBHVQJFBPQ-DYAGYSKXSA-N
XLogP1.92
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid?
The IUPAC name of (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid (CID 6440374) is (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid.
What is the SMILES notation for (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid?
The canonical SMILES for (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid is CC(=O)/C=C/CCC(=O)/C=C/C(=O)O[C@@H](CCC(=O)/C=C/C(=O)O)CC(C)=O.
What is the InChIKey of (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid?
The InChIKey is BXDWMBHVQJFBPQ-DYAGYSKXSA-N. The full InChI is InChI=1S/C20H24O8/c1-14(21)5-3-4-6-16(23)9-12-20(27)28-18(13-15(2)22)10-7-17(24)8-11-19(25)26/h3,5,8-9,11-12,18H,4,6-7,10,13H2,1-2H3,(H,25,26)/b5-3+,11-8+,12-9+/t18-/m0/s1.
What are the key properties of (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid?
(E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid has a molecular weight of 392.40 g/mol, XLogP of 1.92, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-[(2E,7E)-4,9-dioxodeca-2,7-dienoyl]oxy-4,9-dioxodec-2-enoic acid is sourced from PubChem (CID 6440374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).