methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate

C20H30O2 — CID 71373917

IUPACmethyl 2-octa-2,7-dienylundeca-2,5,10-trienoate
SMILESC=CCCCC=CCC=C(CC=CCCCC=C)C(=O)OC
InChIInChI=1S/C20H30O2/c1-4-6-8-10-12-14-16-18-19(20(21)22-3)17-15-13-11-9-7-5-2/h4-5,12-15,18H,1-2,6-11,16-17H2,3H3
InChIKeyXMILFTMTXRWXBC-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.69
Rot. Bonds13

About methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate

methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate (PubChem CID 71373917) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate.

Molecular Properties

Compound Namemethyl 2-octa-2,7-dienylundeca-2,5,10-trienoate
PubChem CID71373917
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Namemethyl 2-octa-2,7-dienylundeca-2,5,10-trienoate
SMILESC=CCCCC=CCC=C(CC=CCCCC=C)C(=O)OC
InChIInChI=1S/C20H30O2/c1-4-6-8-10-12-14-16-18-19(20(21)22-3)17-15-13-11-9-7-5-2/h4-5,12-15,18H,1-2,6-11,16-17H2,3H3
InChIKeyXMILFTMTXRWXBC-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.69
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

methyl (2E,5E)-undeca-2,5,10-trienoate
CID 5362640
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl 2-prop-2-enylhex-2-enoate
CID 174771854
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
methyl (4E)-2-hydroxydeca-4,9-dienoate
CID 19751808
dodeca-1,6,11-triene
CID 548864
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl 2-oxoundec-10-enoate
CID 163362437
methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
CID 14352588
methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106
methyl 2-methylhepta-2,6-dienoate
CID 54478570
methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate
CID 134979438

Frequently Asked Questions

What is the IUPAC name of methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate?
The IUPAC name of methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate (CID 71373917) is methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate.
What is the SMILES notation for methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate?
The canonical SMILES for methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate is C=CCCCC=CCC=C(CC=CCCCC=C)C(=O)OC.
What is the InChIKey of methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate?
The InChIKey is XMILFTMTXRWXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-4-6-8-10-12-14-16-18-19(20(21)22-3)17-15-13-11-9-7-5-2/h4-5,12-15,18H,1-2,6-11,16-17H2,3H3.
What are the key properties of methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate?
methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate has a molecular weight of 302.46 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-octa-2,7-dienylundeca-2,5,10-trienoate is sourced from PubChem (CID 71373917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).