2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate

C21H36O3 — CID 54429845

IUPAC2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate
SMILESC=CC(C)CCC=C(C)COC(=O)CC(=O)CCCCCCCC
InChIInChI=1S/C21H36O3/c1-5-7-8-9-10-11-15-20(22)16-21(23)24-17-19(4)14-12-13-18(3)6-2/h6,14,18H,2,5,7-13,15-17H2,1,3-4H3
InChIKeyWGRSKTTYHYIVJB-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.79
Rot. Bonds15

About 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate

2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate (PubChem CID 54429845) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate.

Molecular Properties

Compound Name2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate
PubChem CID54429845
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate
SMILESC=CC(C)CCC=C(C)COC(=O)CC(=O)CCCCCCCC
InChIInChI=1S/C21H36O3/c1-5-7-8-9-10-11-15-20(22)16-21(23)24-17-19(4)14-12-13-18(3)6-2/h6,14,18H,2,5,7-13,15-17H2,1,3-4H3
InChIKeyWGRSKTTYHYIVJB-UHFFFAOYSA-N
XLogP5.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethylocta-1,6-diene;3-oxododecanoic acid
CID 87509863
2-methylnon-2-enyl propanoate
CID 5066536
butyl 3-oxodecanoate
CID 101282177
bis(2-oxooctyl) 2-methylidenebutanedioate
CID 139902508
propan-2-yl 3-oxononanoate
CID 57126461
2-methyldec-2-enyl acetate
CID 123999734
(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate
CID 163081879
methyl 3,5-dioxohexadecanoate
CID 11403794
[(E)-2-methylhept-2-enyl] 4-oxopentanoate
CID 58988327
ethyl 3-oxodec-9-enoate
CID 10036105
(3-cyano-2-methylprop-2-enyl) dodecanoate
CID 71322626
2,6,10-trimethyldodeca-2,6,11-trienal
CID 57254613

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate?
The IUPAC name of 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate (CID 54429845) is 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate.
What is the SMILES notation for 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate?
The canonical SMILES for 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate is C=CC(C)CCC=C(C)COC(=O)CC(=O)CCCCCCCC.
What is the InChIKey of 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate?
The InChIKey is WGRSKTTYHYIVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-5-7-8-9-10-11-15-20(22)16-21(23)24-17-19(4)14-12-13-18(3)6-2/h6,14,18H,2,5,7-13,15-17H2,1,3-4H3.
What are the key properties of 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate?
2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate has a molecular weight of 336.52 g/mol, XLogP of 5.79, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate is sourced from PubChem (CID 54429845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).