methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate

C21H36O4 — CID 156679835

IUPACmethyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate
SMILESCCCCCC(=O)/C=C/C1OC1CCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C21H36O4/c1-5-6-9-12-17(22)14-15-19-18(25-19)13-10-7-8-11-16-21(2,3)20(23)24-4/h14-15,18-19H,5-13,16H2,1-4H3/b15-14+
InChIKeyZXLFMUCSVHXRPY-CCEZHUSRSA-N
MW352.52 g/mol
LogP5.00
Rot. Bonds14

About methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate

methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate (PubChem CID 156679835) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate
PubChem CID156679835
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate
SMILESCCCCCC(=O)/C=C/C1OC1CCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C21H36O4/c1-5-6-9-12-17(22)14-15-19-18(25-19)13-10-7-8-11-16-21(2,3)20(23)24-4/h14-15,18-19H,5-13,16H2,1-4H3/b15-14+
InChIKeyZXLFMUCSVHXRPY-CCEZHUSRSA-N
XLogP5.00
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

12(13)Ep-9-KODE
CID 5283007
9,10-Epoxy-13-oxo-11-octadecenoic acid
CID 5283017
MKN-003a
CID 11075054
Epoxymurin-A
CID 5281161
Epomusenin A
CID 10507050
Epomusenin B
CID 10698082
3-(15,16-Epoxy-11-triacontenyl)-5-methyl-2(5H)-furanone
CID 131751513
Hsp90-IN-12
CID 154708216
4-Acetoxythorectidaeolide A
CID 72188894
Sabadelin
CID 101006011
Epoxymurin B
CID 131752983
Epomuricenin B
CID 131752984

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate?
The IUPAC name of methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate (CID 156679835) is methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate.
What is the SMILES notation for methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate?
The canonical SMILES for methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate is CCCCCC(=O)/C=C/C1OC1CCCCCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate?
The InChIKey is ZXLFMUCSVHXRPY-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H36O4/c1-5-6-9-12-17(22)14-15-19-18(25-19)13-10-7-8-11-16-21(2,3)20(23)24-4/h14-15,18-19H,5-13,16H2,1-4H3/b15-14+.
What are the key properties of methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate?
methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate has a molecular weight of 352.52 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate is sourced from PubChem (CID 156679835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).