diethyl 2,5-dihydroxyhexa-2,4-dienedioate

C10H14O6 — CID 54729640

IUPACdiethyl 2,5-dihydroxyhexa-2,4-dienedioate
SMILESCCOC(=O)C(O)=CC=C(O)C(=O)OCC
InChIInChI=1S/C10H14O6/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h5-6,11-12H,3-4H2,1-2H3
InChIKeyMWJIGEQOLKNICA-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.00
Rot. Bonds5

About diethyl 2,5-dihydroxyhexa-2,4-dienedioate

diethyl 2,5-dihydroxyhexa-2,4-dienedioate (PubChem CID 54729640) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is diethyl 2,5-dihydroxyhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl 2,5-dihydroxyhexa-2,4-dienedioate
PubChem CID54729640
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namediethyl 2,5-dihydroxyhexa-2,4-dienedioate
SMILESCCOC(=O)C(O)=CC=C(O)C(=O)OCC
InChIInChI=1S/C10H14O6/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h5-6,11-12H,3-4H2,1-2H3
InChIKeyMWJIGEQOLKNICA-UHFFFAOYSA-N
XLogP1.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
CID 159370772
CID 159370772
ethyl (Z)-4-(diethylamino)-2-hydroxy-4-oxobut-2-enoate
CID 138572235
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
CID 88607716
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
CID 155906177
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dihydroxyhexa-2,4-dienedioate?
The IUPAC name of diethyl 2,5-dihydroxyhexa-2,4-dienedioate (CID 54729640) is diethyl 2,5-dihydroxyhexa-2,4-dienedioate.
What is the SMILES notation for diethyl 2,5-dihydroxyhexa-2,4-dienedioate?
The canonical SMILES for diethyl 2,5-dihydroxyhexa-2,4-dienedioate is CCOC(=O)C(O)=CC=C(O)C(=O)OCC.
What is the InChIKey of diethyl 2,5-dihydroxyhexa-2,4-dienedioate?
The InChIKey is MWJIGEQOLKNICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h5-6,11-12H,3-4H2,1-2H3.
What are the key properties of diethyl 2,5-dihydroxyhexa-2,4-dienedioate?
diethyl 2,5-dihydroxyhexa-2,4-dienedioate has a molecular weight of 230.22 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dihydroxyhexa-2,4-dienedioate is sourced from PubChem (CID 54729640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).