5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one

C18H26O9 — CID 118039335

IUPAC5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one
SMILESC=CC(=O)C(O)COCC(COCC(O)C(=O)C=C)OCC(O)C(=O)C=C
InChIInChI=1S/C18H26O9/c1-4-13(19)16(22)9-25-7-12(27-11-18(24)15(21)6-3)8-26-10-17(23)14(20)5-2/h4-6,12,16-18,22-24H,1-3,7-11H2
InChIKeyWUODDBXCFVPJRN-UHFFFAOYSA-N
MW386.40 g/mol
LogP-1.25
Rot. Bonds17

About 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one

5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one (PubChem CID 118039335) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one.

Molecular Properties

Compound Name5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one
PubChem CID118039335
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one
SMILESC=CC(=O)C(O)COCC(COCC(O)C(=O)C=C)OCC(O)C(=O)C=C
InChIInChI=1S/C18H26O9/c1-4-13(19)16(22)9-25-7-12(27-11-18(24)15(21)6-3)8-26-10-17(23)14(20)5-2/h4-6,12,16-18,22-24H,1-3,7-11H2
InChIKeyWUODDBXCFVPJRN-UHFFFAOYSA-N
XLogP-1.25
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one?
The IUPAC name of 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one (CID 118039335) is 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one.
What is the SMILES notation for 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one?
The canonical SMILES for 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one is C=CC(=O)C(O)COCC(COCC(O)C(=O)C=C)OCC(O)C(=O)C=C.
What is the InChIKey of 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one?
The InChIKey is WUODDBXCFVPJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O9/c1-4-13(19)16(22)9-25-7-12(27-11-18(24)15(21)6-3)8-26-10-17(23)14(20)5-2/h4-6,12,16-18,22-24H,1-3,7-11H2.
What are the key properties of 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one?
5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one has a molecular weight of 386.40 g/mol, XLogP of -1.25, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one is sourced from PubChem (CID 118039335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).