methyl deca-2,4,6-trienoate

C11H16O2 — CID 57131946

IUPACmethyl deca-2,4,6-trienoate
SMILESCCCC=CC=CC=CC(=O)OC
InChIInChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h5-10H,3-4H2,1-2H3
InChIKeyDLNQRJFVXCCDKL-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds5

About methyl deca-2,4,6-trienoate

methyl deca-2,4,6-trienoate (PubChem CID 57131946) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl deca-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl deca-2,4,6-trienoate
PubChem CID57131946
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl deca-2,4,6-trienoate
SMILESCCCC=CC=CC=CC(=O)OC
InChIInChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h5-10H,3-4H2,1-2H3
InChIKeyDLNQRJFVXCCDKL-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
[(2E,4E)-octa-2,4-dienoyl] (2E,4E)-octa-2,4-dienoate
CID 51357065
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate
CID 132574733
methyl 14,15-dihydroxyicosa-2,4,6-trienoate
CID 54363707
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690

Frequently Asked Questions

What is the IUPAC name of methyl deca-2,4,6-trienoate?
The IUPAC name of methyl deca-2,4,6-trienoate (CID 57131946) is methyl deca-2,4,6-trienoate.
What is the SMILES notation for methyl deca-2,4,6-trienoate?
The canonical SMILES for methyl deca-2,4,6-trienoate is CCCC=CC=CC=CC(=O)OC.
What is the InChIKey of methyl deca-2,4,6-trienoate?
The InChIKey is DLNQRJFVXCCDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h5-10H,3-4H2,1-2H3.
What are the key properties of methyl deca-2,4,6-trienoate?
methyl deca-2,4,6-trienoate has a molecular weight of 180.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl deca-2,4,6-trienoate is sourced from PubChem (CID 57131946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).