ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate

C21H28O4 — CID 87413695

IUPACethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)COC
InChIInChI=1S/C21H28O4/c1-6-25-21(23)19(4)13-9-12-17(2)10-7-8-11-18(3)14-15-20(22)16-24-5/h7-15H,6,16H2,1-5H3/b8-7+,12-9+,15-14+,17-10+,18-11+,19-13+
InChIKeyLAYSWOGYMOKAIO-KYJFMFHKSA-N
MW344.45 g/mol
LogP4.27
Rot. Bonds10

About ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate

ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate (PubChem CID 87413695) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate
PubChem CID87413695
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Nameethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)COC
InChIInChI=1S/C21H28O4/c1-6-25-21(23)19(4)13-9-12-17(2)10-7-8-11-18(3)14-15-20(22)16-24-5/h7-15H,6,16H2,1-5H3/b8-7+,12-9+,15-14+,17-10+,18-11+,19-13+
InChIKeyLAYSWOGYMOKAIO-KYJFMFHKSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate (CID 87413695) is ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate is CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)COC.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate?
The InChIKey is LAYSWOGYMOKAIO-KYJFMFHKSA-N. The full InChI is InChI=1S/C21H28O4/c1-6-25-21(23)19(4)13-9-12-17(2)10-7-8-11-18(3)14-15-20(22)16-24-5/h7-15H,6,16H2,1-5H3/b8-7+,12-9+,15-14+,17-10+,18-11+,19-13+.
What are the key properties of ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate?
ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate has a molecular weight of 344.45 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 87413695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).