methyl (2E)-3,7-dimethylocta-2,6-dienoate

C11H18O2 — CID 5365910

IUPACmethyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
InChIKeyACOBBFVLNKYODD-CSKARUKUSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds4

About methyl (2E)-3,7-dimethylocta-2,6-dienoate

methyl (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 5365910) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID5365910
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
InChIKeyACOBBFVLNKYODD-CSKARUKUSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of methyl (2E)-3,7-dimethylocta-2,6-dienoate (CID 5365910) is methyl (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for methyl (2E)-3,7-dimethylocta-2,6-dienoate is COC(=O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is ACOBBFVLNKYODD-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+.
What are the key properties of methyl (2E)-3,7-dimethylocta-2,6-dienoate?
methyl (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 5365910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).