methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate

C18H24O8 — CID 102131824

IUPACmethyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/COC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C18H24O8/c1-12(5-6-15(20)23-4)7-8-24-16(21)10-13(19)9-14-11-17(22)26-18(2,3)25-14/h7,11H,5-6,8-10H2,1-4H3/b12-7+
InChIKeyCHFFGCMFPJOVDB-KPKJPENVSA-N
MW368.38 g/mol
LogP1.97
Rot. Bonds9

About methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate

methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate (PubChem CID 102131824) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate
PubChem CID102131824
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Namemethyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/COC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C18H24O8/c1-12(5-6-15(20)23-4)7-8-24-16(21)10-13(19)9-14-11-17(22)26-18(2,3)25-14/h7,11H,5-6,8-10H2,1-4H3/b12-7+
InChIKeyCHFFGCMFPJOVDB-KPKJPENVSA-N
XLogP1.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate (CID 102131824) is methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/COC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate?
The InChIKey is CHFFGCMFPJOVDB-KPKJPENVSA-N. The full InChI is InChI=1S/C18H24O8/c1-12(5-6-15(20)23-4)7-8-24-16(21)10-13(19)9-14-11-17(22)26-18(2,3)25-14/h7,11H,5-6,8-10H2,1-4H3/b12-7+.
What are the key properties of methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate?
methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate has a molecular weight of 368.38 g/mol, XLogP of 1.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate is sourced from PubChem (CID 102131824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).