3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid

C12H20O6 — CID 132969611

IUPAC3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)/C=C/[C@@H](O)CC[C@@H](C)O
InChIInChI=1S/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/b6-5+/t8-,9?,10+/m1/s1
InChIKeyWWSAOJSGUCQGDH-JLRIMJCNSA-N
MW260.29 g/mol
LogP0.47
Rot. Bonds8

About 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid

3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid (PubChem CID 132969611) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid.

Molecular Properties

Compound Name3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid
PubChem CID132969611
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)/C=C/[C@@H](O)CC[C@@H](C)O
InChIInChI=1S/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/b6-5+/t8-,9?,10+/m1/s1
InChIKeyWWSAOJSGUCQGDH-JLRIMJCNSA-N
XLogP0.47
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid?
The IUPAC name of 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid (CID 132969611) is 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid.
What is the SMILES notation for 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid?
The canonical SMILES for 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid is CC(CC(=O)O)OC(=O)/C=C/[C@@H](O)CC[C@@H](C)O.
What is the InChIKey of 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid?
The InChIKey is WWSAOJSGUCQGDH-JLRIMJCNSA-N. The full InChI is InChI=1S/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/b6-5+/t8-,9?,10+/m1/s1.
What are the key properties of 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid?
3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid is sourced from PubChem (CID 132969611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).