(2E,4E,7E)-undeca-2,4,7-trienoate

C11H15O2- — CID 20563781

IUPAC(2E,4E,7E)-undeca-2,4,7-trienoate
SMILESCCC/C=C/C/C=C/C=C/C(=O)[O-]
InChIInChI=1S/C11H16O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5,7-10H,2-3,6H2,1H3,(H,12,13)/p-1/b5-4+,8-7+,10-9+
InChIKeyKIFPBAPNWIQIOI-FAMOWBKMSA-M
MW179.24 g/mol
LogP1.60
Rot. Bonds6

About (2E,4E,7E)-undeca-2,4,7-trienoate

(2E,4E,7E)-undeca-2,4,7-trienoate (PubChem CID 20563781) has the molecular formula C11H15O2- and a molecular weight of 179.24 g/mol. Its IUPAC name is (2E,4E,7E)-undeca-2,4,7-trienoate.

Molecular Properties

Compound Name(2E,4E,7E)-undeca-2,4,7-trienoate
PubChem CID20563781
Molecular FormulaC11H15O2-
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name(2E,4E,7E)-undeca-2,4,7-trienoate
SMILESCCC/C=C/C/C=C/C=C/C(=O)[O-]
InChIInChI=1S/C11H16O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5,7-10H,2-3,6H2,1H3,(H,12,13)/p-1/b5-4+,8-7+,10-9+
InChIKeyKIFPBAPNWIQIOI-FAMOWBKMSA-M
XLogP1.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bismuth bis((2E,4E)-dodeca-2,4-dienoate)
CID 6433559
(2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 21145301
docosa-2,4,7,9,13,16,19-heptaenoic acid
CID 173077864
(4Z,7Z,10Z,13Z)-heptadeca-4,7,10,13-tetraene
CID 10473036
lithium docosa-2,4,6,8,10,12-hexaenoate
CID 74087716
potassium (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 23712824
silver docosa-2,4,6,8,10,12-hexaenoate
CID 173148941
sodium icosa-2,4,6,8-tetraenoate
CID 165168536
sodium docosa-2,4,6,8,10,12-hexaenoate
CID 173150739
silver icosa-2,4,6,8,10-pentaenoate
CID 173148678
(3E)-nona-3,5-dien-2-one
CID 131243861
deca-2,4,7-trienoic acid
CID 54400863

Frequently Asked Questions

What is the IUPAC name of (2E,4E,7E)-undeca-2,4,7-trienoate?
The IUPAC name of (2E,4E,7E)-undeca-2,4,7-trienoate (CID 20563781) is (2E,4E,7E)-undeca-2,4,7-trienoate.
What is the SMILES notation for (2E,4E,7E)-undeca-2,4,7-trienoate?
The canonical SMILES for (2E,4E,7E)-undeca-2,4,7-trienoate is CCC/C=C/C/C=C/C=C/C(=O)[O-].
What is the InChIKey of (2E,4E,7E)-undeca-2,4,7-trienoate?
The InChIKey is KIFPBAPNWIQIOI-FAMOWBKMSA-M. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5,7-10H,2-3,6H2,1H3,(H,12,13)/p-1/b5-4+,8-7+,10-9+.
What are the key properties of (2E,4E,7E)-undeca-2,4,7-trienoate?
(2E,4E,7E)-undeca-2,4,7-trienoate has a molecular weight of 179.24 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7E)-undeca-2,4,7-trienoate is sourced from PubChem (CID 20563781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).