ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate

C19H26O3 — CID 89330331

IUPACethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate
SMILESCCCC(=O)/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)OCC
InChIInChI=1S/C19H26O3/c1-5-9-18(20)14-12-16(3)10-7-8-11-17(4)13-15-19(21)22-6-2/h7-8,10-15H,5-6,9H2,1-4H3/b8-7+,14-12+,15-13+,16-10+,17-11+
InChIKeyYIKSXMNMWILMBS-ITEODYBYSA-N
MW302.41 g/mol
LogP4.48
Rot. Bonds9

About ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate

ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate (PubChem CID 89330331) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate
PubChem CID89330331
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nameethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate
SMILESCCCC(=O)/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)OCC
InChIInChI=1S/C19H26O3/c1-5-9-18(20)14-12-16(3)10-7-8-11-17(4)13-15-19(21)22-6-2/h7-8,10-15H,5-6,9H2,1-4H3/b8-7+,14-12+,15-13+,16-10+,17-11+
InChIKeyYIKSXMNMWILMBS-ITEODYBYSA-N
XLogP4.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate (CID 89330331) is ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate is CCCC(=O)/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate?
The InChIKey is YIKSXMNMWILMBS-ITEODYBYSA-N. The full InChI is InChI=1S/C19H26O3/c1-5-9-18(20)14-12-16(3)10-7-8-11-17(4)13-15-19(21)22-6-2/h7-8,10-15H,5-6,9H2,1-4H3/b8-7+,14-12+,15-13+,16-10+,17-11+.
What are the key properties of ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate?
ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate has a molecular weight of 302.41 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E,10E)-4,9-dimethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 89330331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).