bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate

C16H22O8 — CID 174821799

IUPACbis(2-hydroxy-3-oxopent-4-enyl) hexanedioate
SMILESC=CC(=O)C(O)COC(=O)CCCCC(=O)OCC(O)C(=O)C=C
InChIInChI=1S/C16H22O8/c1-3-11(17)13(19)9-23-15(21)7-5-6-8-16(22)24-10-14(20)12(18)4-2/h3-4,13-14,19-20H,1-2,5-10H2
InChIKeyKUVUSKBJWZWVHN-UHFFFAOYSA-N
MW342.34 g/mol
LogP-0.13
Rot. Bonds13

About bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate

bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate (PubChem CID 174821799) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate.

Molecular Properties

Compound Namebis(2-hydroxy-3-oxopent-4-enyl) hexanedioate
PubChem CID174821799
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Namebis(2-hydroxy-3-oxopent-4-enyl) hexanedioate
SMILESC=CC(=O)C(O)COC(=O)CCCCC(=O)OCC(O)C(=O)C=C
InChIInChI=1S/C16H22O8/c1-3-11(17)13(19)9-23-15(21)7-5-6-8-16(22)24-10-14(20)12(18)4-2/h3-4,13-14,19-20H,1-2,5-10H2
InChIKeyKUVUSKBJWZWVHN-UHFFFAOYSA-N
XLogP-0.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate?
The IUPAC name of bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate (CID 174821799) is bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate.
What is the SMILES notation for bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate?
The canonical SMILES for bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate is C=CC(=O)C(O)COC(=O)CCCCC(=O)OCC(O)C(=O)C=C.
What is the InChIKey of bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate?
The InChIKey is KUVUSKBJWZWVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-3-11(17)13(19)9-23-15(21)7-5-6-8-16(22)24-10-14(20)12(18)4-2/h3-4,13-14,19-20H,1-2,5-10H2.
What are the key properties of bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate?
bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate has a molecular weight of 342.34 g/mol, XLogP of -0.13, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-3-oxopent-4-enyl) hexanedioate is sourced from PubChem (CID 174821799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).