methyl 2-methyltrideca-2,3,12-trienoate

C15H24O2 — CID 10728529

IUPACmethyl 2-methyltrideca-2,3,12-trienoate
SMILESC=CCCCCCCCC=C=C(C)C(=O)OC
InChIInChI=1S/C15H24O2/c1-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17-3/h4,12H,1,5-11H2,2-3H3
InChIKeyYSUANJQEUNXANV-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.18
Rot. Bonds9

About methyl 2-methyltrideca-2,3,12-trienoate

methyl 2-methyltrideca-2,3,12-trienoate (PubChem CID 10728529) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 2-methyltrideca-2,3,12-trienoate.

Molecular Properties

Compound Namemethyl 2-methyltrideca-2,3,12-trienoate
PubChem CID10728529
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namemethyl 2-methyltrideca-2,3,12-trienoate
SMILESC=CCCCCCCCC=C=C(C)C(=O)OC
InChIInChI=1S/C15H24O2/c1-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17-3/h4,12H,1,5-11H2,2-3H3
InChIKeyYSUANJQEUNXANV-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyltrideca-2,3,12-trienoate?
The IUPAC name of methyl 2-methyltrideca-2,3,12-trienoate (CID 10728529) is methyl 2-methyltrideca-2,3,12-trienoate.
What is the SMILES notation for methyl 2-methyltrideca-2,3,12-trienoate?
The canonical SMILES for methyl 2-methyltrideca-2,3,12-trienoate is C=CCCCCCCCC=C=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyltrideca-2,3,12-trienoate?
The InChIKey is YSUANJQEUNXANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17-3/h4,12H,1,5-11H2,2-3H3.
What are the key properties of methyl 2-methyltrideca-2,3,12-trienoate?
methyl 2-methyltrideca-2,3,12-trienoate has a molecular weight of 236.35 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyltrideca-2,3,12-trienoate is sourced from PubChem (CID 10728529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).