ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate

C10H16O6 — CID 155906177

IUPACethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)C(C)(OC)OC
InChIInChI=1S/C10H16O6/c1-5-16-9(13)7(11)6-8(12)10(2,14-3)15-4/h6,11H,5H2,1-4H3/b7-6-
InChIKeyOMETVMKEGMRCGO-SREVYHEPSA-N
MW232.23 g/mol
LogP0.57
Rot. Bonds6

About ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate

ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate (PubChem CID 155906177) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
PubChem CID155906177
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nameethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)C(C)(OC)OC
InChIInChI=1S/C10H16O6/c1-5-16-9(13)7(11)6-8(12)10(2,14-3)15-4/h6,11H,5H2,1-4H3/b7-6-
InChIKeyOMETVMKEGMRCGO-SREVYHEPSA-N
XLogP0.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (Z)-4-(diethylamino)-2-hydroxy-4-oxobut-2-enoate
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ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
CID 119098846
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
CID 159689459
CID 159689459
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
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ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
CID 170661182

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate?
The IUPAC name of ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate (CID 155906177) is ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate?
The canonical SMILES for ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate is CCOC(=O)/C(O)=C/C(=O)C(C)(OC)OC.
What is the InChIKey of ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate?
The InChIKey is OMETVMKEGMRCGO-SREVYHEPSA-N. The full InChI is InChI=1S/C10H16O6/c1-5-16-9(13)7(11)6-8(12)10(2,14-3)15-4/h6,11H,5H2,1-4H3/b7-6-.
What are the key properties of ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate?
ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate has a molecular weight of 232.23 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate is sourced from PubChem (CID 155906177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).