methyl (2E)-7-methylocta-2,7-dienoate

C10H16O2 — CID 12032272

IUPACmethyl (2E)-7-methylocta-2,7-dienoate
SMILESC=C(C)CCC/C=C/C(=O)OC
InChIInChI=1S/C10H16O2/c1-9(2)7-5-4-6-8-10(11)12-3/h6,8H,1,4-5,7H2,2-3H3/b8-6+
InChIKeyXLUHMNVXUYYOHJ-SOFGYWHQSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds5

About methyl (2E)-7-methylocta-2,7-dienoate

methyl (2E)-7-methylocta-2,7-dienoate (PubChem CID 12032272) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl (2E)-7-methylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E)-7-methylocta-2,7-dienoate
PubChem CID12032272
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl (2E)-7-methylocta-2,7-dienoate
SMILESC=C(C)CCC/C=C/C(=O)OC
InChIInChI=1S/C10H16O2/c1-9(2)7-5-4-6-8-10(11)12-3/h6,8H,1,4-5,7H2,2-3H3/b8-6+
InChIKeyXLUHMNVXUYYOHJ-SOFGYWHQSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Ethyl trans-2-hexenoate
CID 5364778
Ethyl 2-decenoate, (2E)-
CID 5463904
Methyl 2-nonenoate
CID 5368076
Methyl oct-2-enoate
CID 5364532
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-7-methylocta-2,7-dienoate?
The IUPAC name of methyl (2E)-7-methylocta-2,7-dienoate (CID 12032272) is methyl (2E)-7-methylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E)-7-methylocta-2,7-dienoate?
The canonical SMILES for methyl (2E)-7-methylocta-2,7-dienoate is C=C(C)CCC/C=C/C(=O)OC.
What is the InChIKey of methyl (2E)-7-methylocta-2,7-dienoate?
The InChIKey is XLUHMNVXUYYOHJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)7-5-4-6-8-10(11)12-3/h6,8H,1,4-5,7H2,2-3H3/b8-6+.
What are the key properties of methyl (2E)-7-methylocta-2,7-dienoate?
methyl (2E)-7-methylocta-2,7-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-7-methylocta-2,7-dienoate is sourced from PubChem (CID 12032272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).