[(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate

C18H30O6 — CID 11559221

IUPAC[(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate
SMILESCCOC(=O)OC/C=C(\C)[C@H](OC(=O)C(C)(C)C)[C@@H](C)C(=O)CC
InChIInChI=1S/C18H30O6/c1-8-14(19)13(4)15(24-16(20)18(5,6)7)12(3)10-11-23-17(21)22-9-2/h10,13,15H,8-9,11H2,1-7H3/b12-10+/t13-,15-/m0/s1
InChIKeyIOWFYGMENGAOTB-PYHCZJRBSA-N
MW342.43 g/mol
LogP3.68
Rot. Bonds8

About [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate

[(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 11559221) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate
PubChem CID11559221
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate
SMILESCCOC(=O)OC/C=C(\C)[C@H](OC(=O)C(C)(C)C)[C@@H](C)C(=O)CC
InChIInChI=1S/C18H30O6/c1-8-14(19)13(4)15(24-16(20)18(5,6)7)12(3)10-11-23-17(21)22-9-2/h10,13,15H,8-9,11H2,1-7H3/b12-10+/t13-,15-/m0/s1
InChIKeyIOWFYGMENGAOTB-PYHCZJRBSA-N
XLogP3.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
ethyl (Z)-2-acetyl-6-acetyloxy-4-methylhex-4-enoate
CID 135071817
ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate
CID 135084445
[(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate
CID 10959403
Methyl 2-acetoxy-4-methylcyclohex-3-ene carboxylate
CID 11715455
Methyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
CID 21750456
[(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate
CID 88557343
ethyl (4E,8E)-2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate
CID 89182449
Ethyl 2-acetyl-10-acetyloxy-4,8-dimethyldeca-4,8-dienoate
CID 123403835
[9-(Ethoxymethyl)-3,7-dimethyl-10-oxoundeca-2,6-dienyl] acetate
CID 123918898
(2,5,6-Trimethylcyclohex-2-en-1-yl) 3-oxobutanoate
CID 172538683
(5-Methyl-2-oxooct-5-en-4-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 174334519

Frequently Asked Questions

What is the IUPAC name of [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate (CID 11559221) is [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate is CCOC(=O)OC/C=C(\C)[C@H](OC(=O)C(C)(C)C)[C@@H](C)C(=O)CC.
What is the InChIKey of [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate?
The InChIKey is IOWFYGMENGAOTB-PYHCZJRBSA-N. The full InChI is InChI=1S/C18H30O6/c1-8-14(19)13(4)15(24-16(20)18(5,6)7)12(3)10-11-23-17(21)22-9-2/h10,13,15H,8-9,11H2,1-7H3/b12-10+/t13-,15-/m0/s1.
What are the key properties of [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate?
[(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 342.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11559221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).