methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate

C15H22O3 — CID 10868711

IUPACmethyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate
SMILESC=C/C=C/CCCC(=O)CCC/C=C/C(=O)OC
InChIInChI=1S/C15H22O3/c1-3-4-5-6-8-11-14(16)12-9-7-10-13-15(17)18-2/h3-5,10,13H,1,6-9,11-12H2,2H3/b5-4+,13-10+
InChIKeyYTZXSDDYZGGLJH-VBJRVQAISA-N
MW250.34 g/mol
LogP3.37
Rot. Bonds10

About methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate

methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate (PubChem CID 10868711) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate.

Molecular Properties

Compound Namemethyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate
PubChem CID10868711
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate
SMILESC=C/C=C/CCCC(=O)CCC/C=C/C(=O)OC
InChIInChI=1S/C15H22O3/c1-3-4-5-6-8-11-14(16)12-9-7-10-13-15(17)18-2/h3-5,10,13H,1,6-9,11-12H2,2H3/b5-4+,13-10+
InChIKeyYTZXSDDYZGGLJH-VBJRVQAISA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-octadeca-2,17-dienoate
CID 11781391
deca-7,9-dien-3-one
CID 141369431
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
methyl (2E)-8-methylidenedeca-2,9-dienoate
CID 23727495
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690
tetradeca-1,3-dien-7-one
CID 140791016
methyl (2E,7E,9E,11E)-tetradeca-2,7,9,11-tetraenoate
CID 24805993
(11Z)-tetradeca-11,13-dien-4-one
CID 141483115
methyl (E)-hept-2-enoate
CID 5368087
methyl 8-oxonon-2-enoate
CID 587965
methyl hepta-4,6-dienoate
CID 53405107

Frequently Asked Questions

What is the IUPAC name of methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate?
The IUPAC name of methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate (CID 10868711) is methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate.
What is the SMILES notation for methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate?
The canonical SMILES for methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate is C=C/C=C/CCCC(=O)CCC/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate?
The InChIKey is YTZXSDDYZGGLJH-VBJRVQAISA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-6-8-11-14(16)12-9-7-10-13-15(17)18-2/h3-5,10,13H,1,6-9,11-12H2,2H3/b5-4+,13-10+.
What are the key properties of methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate?
methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate has a molecular weight of 250.34 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate is sourced from PubChem (CID 10868711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).