ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate

C12H20O6 — CID 11594104

IUPACethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate
SMILESCCOC(=O)CC(O)/C(C)=C\COC(=O)OCC
InChIInChI=1S/C12H20O6/c1-4-16-11(14)8-10(13)9(3)6-7-18-12(15)17-5-2/h6,10,13H,4-5,7-8H2,1-3H3/b9-6-
InChIKeyYTDDHBZKEHPZAH-TWGQIWQCSA-N
MW260.29 g/mol
LogP1.42
Rot. Bonds7

About ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate

ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate (PubChem CID 11594104) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate
PubChem CID11594104
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate
SMILESCCOC(=O)CC(O)/C(C)=C\COC(=O)OCC
InChIInChI=1S/C12H20O6/c1-4-16-11(14)8-10(13)9(3)6-7-18-12(15)17-5-2/h6,10,13H,4-5,7-8H2,1-3H3/b9-6-
InChIKeyYTDDHBZKEHPZAH-TWGQIWQCSA-N
XLogP1.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate?
The IUPAC name of ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate (CID 11594104) is ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate.
What is the SMILES notation for ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate?
The canonical SMILES for ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate is CCOC(=O)CC(O)/C(C)=C\COC(=O)OCC.
What is the InChIKey of ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate?
The InChIKey is YTDDHBZKEHPZAH-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-16-11(14)8-10(13)9(3)6-7-18-12(15)17-5-2/h6,10,13H,4-5,7-8H2,1-3H3/b9-6-.
What are the key properties of ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate?
ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate has a molecular weight of 260.29 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate is sourced from PubChem (CID 11594104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).