7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid

C18H26O8 — CID 162848419

IUPAC7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid
SMILESCC(=O)OC(C)CCC(O)C=CC(=O)OC(C)CCC(=O)C=CC(=O)O
InChIInChI=1S/C18H26O8/c1-12(25-14(3)19)4-6-16(21)9-11-18(24)26-13(2)5-7-15(20)8-10-17(22)23/h8-13,16,21H,4-7H2,1-3H3,(H,22,23)
InChIKeyKYDNYEGAUYICTF-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.56
Rot. Bonds12

About 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid

7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid (PubChem CID 162848419) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid.

Molecular Properties

Compound Name7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid
PubChem CID162848419
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid
SMILESCC(=O)OC(C)CCC(O)C=CC(=O)OC(C)CCC(=O)C=CC(=O)O
InChIInChI=1S/C18H26O8/c1-12(25-14(3)19)4-6-16(21)9-11-18(24)26-13(2)5-7-15(20)8-10-17(22)23/h8-13,16,21H,4-7H2,1-3H3,(H,22,23)
InChIKeyKYDNYEGAUYICTF-UHFFFAOYSA-N
XLogP1.56
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
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 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid?
The IUPAC name of 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid (CID 162848419) is 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid.
What is the SMILES notation for 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid?
The canonical SMILES for 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid is CC(=O)OC(C)CCC(O)C=CC(=O)OC(C)CCC(=O)C=CC(=O)O.
What is the InChIKey of 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid?
The InChIKey is KYDNYEGAUYICTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-12(25-14(3)19)4-6-16(21)9-11-18(24)26-13(2)5-7-15(20)8-10-17(22)23/h8-13,16,21H,4-7H2,1-3H3,(H,22,23).
What are the key properties of 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid?
7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid has a molecular weight of 370.40 g/mol, XLogP of 1.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid is sourced from PubChem (CID 162848419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).