methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate

C13H20O4 — CID 6536858

IUPACmethyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C13H20O4/c1-10(8-9-17-12(3)14)6-5-7-11(2)13(15)16-4/h7-8H,5-6,9H2,1-4H3/b10-8+,11-7+
InChIKeyRCOJCGOBAXLPAA-VTTRTIMMSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds6

About methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate

methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate (PubChem CID 6536858) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
PubChem CID6536858
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C13H20O4/c1-10(8-9-17-12(3)14)6-5-7-11(2)13(15)16-4/h7-8H,5-6,9H2,1-4H3/b10-8+,11-7+
InChIKeyRCOJCGOBAXLPAA-VTTRTIMMSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
methyl 5-amino-2-methylpent-2-enoate
CID 57069789
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
methyl (E)-2-methylhex-2-enoate
CID 5364816
dimethyl (2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenedioate
CID 58913835
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate (CID 6536858) is methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate is COC(=O)/C(C)=C/CC/C(C)=C/COC(C)=O.
What is the InChIKey of methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate?
The InChIKey is RCOJCGOBAXLPAA-VTTRTIMMSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(8-9-17-12(3)14)6-5-7-11(2)13(15)16-4/h7-8H,5-6,9H2,1-4H3/b10-8+,11-7+.
What are the key properties of methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate?
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate is sourced from PubChem (CID 6536858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).