methyl trideca-2,3,12-trienoate

C14H22O2 — CID 10846691

IUPACmethyl trideca-2,3,12-trienoate
SMILESC=CCCCCCCCC=C=CC(=O)OC
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,11,13H,1,4-10H2,2H3
InChIKeyAKWTVJLYUWPTFZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.79
Rot. Bonds9

About methyl trideca-2,3,12-trienoate

methyl trideca-2,3,12-trienoate (PubChem CID 10846691) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl trideca-2,3,12-trienoate.

Molecular Properties

Compound Namemethyl trideca-2,3,12-trienoate
PubChem CID10846691
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl trideca-2,3,12-trienoate
SMILESC=CCCCCCCCC=C=CC(=O)OC
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,11,13H,1,4-10H2,2H3
InChIKeyAKWTVJLYUWPTFZ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.79
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 trideca-2,3,12-trienoate?
The IUPAC name of methyl trideca-2,3,12-trienoate (CID 10846691) is methyl trideca-2,3,12-trienoate.
What is the SMILES notation for methyl trideca-2,3,12-trienoate?
The canonical SMILES for methyl trideca-2,3,12-trienoate is C=CCCCCCCCC=C=CC(=O)OC.
What is the InChIKey of methyl trideca-2,3,12-trienoate?
The InChIKey is AKWTVJLYUWPTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,11,13H,1,4-10H2,2H3.
What are the key properties of methyl trideca-2,3,12-trienoate?
methyl trideca-2,3,12-trienoate has a molecular weight of 222.33 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl trideca-2,3,12-trienoate is sourced from PubChem (CID 10846691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).