ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate

C10H16O4 — CID 11053233

IUPACethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC(C)C
InChIInChI=1S/C10H16O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h6-7,12H,4-5H2,1-3H3/b9-6-
InChIKeyDYSISHLGPDBRMK-TWGQIWQCSA-N
MW200.23 g/mol
LogP1.61
Rot. Bonds5

About ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate

ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate (PubChem CID 11053233) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
PubChem CID11053233
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC(C)C
InChIInChI=1S/C10H16O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h6-7,12H,4-5H2,1-3H3/b9-6-
InChIKeyDYSISHLGPDBRMK-TWGQIWQCSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
ethyl (Z)-4-(diethylamino)-2-hydroxy-4-oxobut-2-enoate
CID 138572235
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
ethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
CID 155906177
(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid
CID 88772588
CID 171374936
CID 171374936
2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954
3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid
CID 155341157
ethyl 3-methoxy-5-methylhex-2-enoate
CID 54510304
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate?
The IUPAC name of ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate (CID 11053233) is ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate.
What is the SMILES notation for ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate?
The canonical SMILES for ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate is CCOC(=O)/C(O)=C/C(=O)CC(C)C.
What is the InChIKey of ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate?
The InChIKey is DYSISHLGPDBRMK-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h6-7,12H,4-5H2,1-3H3/b9-6-.
What are the key properties of ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate?
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate is sourced from PubChem (CID 11053233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).