(3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione

C10H12O5 — CID 90670757

IUPAC(3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione
SMILESCCCC(=O)C/C(O)=C1\C(=O)COC1=O
InChIInChI=1S/C10H12O5/c1-2-3-6(11)4-7(12)9-8(13)5-15-10(9)14/h12H,2-5H2,1H3/b9-7-
InChIKeyUCKYNDGEPZSMRR-CLFYSBASSA-N
MW212.20 g/mol
LogP0.68
Rot. Bonds4

About (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione

(3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione (PubChem CID 90670757) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione
PubChem CID90670757
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione
SMILESCCCC(=O)C/C(O)=C1\C(=O)COC1=O
InChIInChI=1S/C10H12O5/c1-2-3-6(11)4-7(12)9-8(13)5-15-10(9)14/h12H,2-5H2,1H3/b9-7-
InChIKeyUCKYNDGEPZSMRR-CLFYSBASSA-N
XLogP0.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione (CID 90670757) is (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione is CCCC(=O)C/C(O)=C1\C(=O)COC1=O.
What is the InChIKey of (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione?
The InChIKey is UCKYNDGEPZSMRR-CLFYSBASSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-3-6(11)4-7(12)9-8(13)5-15-10(9)14/h12H,2-5H2,1H3/b9-7-.
What are the key properties of (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione?
(3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione has a molecular weight of 212.20 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione is sourced from PubChem (CID 90670757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).