ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate

C14H20O3 — CID 24867777

IUPACethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate
SMILESC=C(C)C(=O)/C=C/CCC/C=C/C(=O)OCC
InChIInChI=1S/C14H20O3/c1-4-17-14(16)11-9-7-5-6-8-10-13(15)12(2)3/h8-11H,2,4-7H2,1,3H3/b10-8+,11-9+
InChIKeyHXCNGCDTAVNVNS-GFULKKFKSA-N
MW236.31 g/mol
LogP2.98
Rot. Bonds8

About ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate

ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate (PubChem CID 24867777) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate
PubChem CID24867777
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate
SMILESC=C(C)C(=O)/C=C/CCC/C=C/C(=O)OCC
InChIInChI=1S/C14H20O3/c1-4-17-14(16)11-9-7-5-6-8-10-13(15)12(2)3/h8-11H,2,4-7H2,1,3H3/b10-8+,11-9+
InChIKeyHXCNGCDTAVNVNS-GFULKKFKSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate?
The IUPAC name of ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate (CID 24867777) is ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate.
What is the SMILES notation for ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate?
The canonical SMILES for ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate is C=C(C)C(=O)/C=C/CCC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate?
The InChIKey is HXCNGCDTAVNVNS-GFULKKFKSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-17-14(16)11-9-7-5-6-8-10-13(15)12(2)3/h8-11H,2,4-7H2,1,3H3/b10-8+,11-9+.
What are the key properties of ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate?
ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate has a molecular weight of 236.31 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate is sourced from PubChem (CID 24867777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).