ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate

C11H16O5 — CID 15423144

IUPACethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC/C=C\CO
InChIInChI=1S/C11H16O5/c1-2-16-11(15)10(14)8-9(13)6-4-3-5-7-12/h3,5,8,12,14H,2,4,6-7H2,1H3/b5-3-,10-8-
InChIKeyOFZPTGYHSMXHHA-PGNVZPTMSA-N
MW228.24 g/mol
LogP0.89
Rot. Bonds7

About ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate

ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate (PubChem CID 15423144) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate
PubChem CID15423144
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC/C=C\CO
InChIInChI=1S/C11H16O5/c1-2-16-11(15)10(14)8-9(13)6-4-3-5-7-12/h3,5,8,12,14H,2,4,6-7H2,1H3/b5-3-,10-8-
InChIKeyOFZPTGYHSMXHHA-PGNVZPTMSA-N
XLogP0.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate?
The IUPAC name of ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate (CID 15423144) is ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate.
What is the SMILES notation for ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate?
The canonical SMILES for ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate is CCOC(=O)/C(O)=C/C(=O)CC/C=C\CO.
What is the InChIKey of ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate?
The InChIKey is OFZPTGYHSMXHHA-PGNVZPTMSA-N. The full InChI is InChI=1S/C11H16O5/c1-2-16-11(15)10(14)8-9(13)6-4-3-5-7-12/h3,5,8,12,14H,2,4,6-7H2,1H3/b5-3-,10-8-.
What are the key properties of ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate?
ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate has a molecular weight of 228.24 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate is sourced from PubChem (CID 15423144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).