methyl 5-methylhexa-2,5-dienoate

C8H12O2 — CID 71429106

IUPACmethyl 5-methylhexa-2,5-dienoate
SMILESC=C(C)CC=CC(=O)OC
InChIInChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h4,6H,1,5H2,2-3H3
InChIKeyHXRKEIRKOSVLQO-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds3

About methyl 5-methylhexa-2,5-dienoate

methyl 5-methylhexa-2,5-dienoate (PubChem CID 71429106) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl 5-methylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl 5-methylhexa-2,5-dienoate
PubChem CID71429106
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl 5-methylhexa-2,5-dienoate
SMILESC=C(C)CC=CC(=O)OC
InChIInChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h4,6H,1,5H2,2-3H3
InChIKeyHXRKEIRKOSVLQO-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
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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Related Compounds

Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
Methyl 2-nonenoate
CID 5368076
Methyl oct-2-enoate
CID 5364532
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
Methyl 2-hexenoate
CID 61310
Ethyl 2-octenoate, (2E)-
CID 5364399
Methyl 2-hexenoate, (2E)-
CID 5364409

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylhexa-2,5-dienoate?
The IUPAC name of methyl 5-methylhexa-2,5-dienoate (CID 71429106) is methyl 5-methylhexa-2,5-dienoate.
What is the SMILES notation for methyl 5-methylhexa-2,5-dienoate?
The canonical SMILES for methyl 5-methylhexa-2,5-dienoate is C=C(C)CC=CC(=O)OC.
What is the InChIKey of methyl 5-methylhexa-2,5-dienoate?
The InChIKey is HXRKEIRKOSVLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 5-methylhexa-2,5-dienoate?
methyl 5-methylhexa-2,5-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylhexa-2,5-dienoate is sourced from PubChem (CID 71429106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).