ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate

C23H26O2 — CID 88630108

IUPACethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(/C)c1cc2cc(C)ccc2cc1C
InChIInChI=1S/C23H26O2/c1-6-25-23(24)13-16(2)8-7-9-18(4)22-15-21-12-17(3)10-11-20(21)14-19(22)5/h7-15H,6H2,1-5H3/b8-7+,16-13+,18-9-
InChIKeyMLFGRAVPWKORMC-SEMOGOOMSA-N
MW334.46 g/mol
LogP5.93
Rot. Bonds5

About ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate

ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate (PubChem CID 88630108) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate
PubChem CID88630108
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Nameethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(/C)c1cc2cc(C)ccc2cc1C
InChIInChI=1S/C23H26O2/c1-6-25-23(24)13-16(2)8-7-9-18(4)22-15-21-12-17(3)10-11-20(21)14-19(22)5/h7-15H,6H2,1-5H3/b8-7+,16-13+,18-9-
InChIKeyMLFGRAVPWKORMC-SEMOGOOMSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate (CID 88630108) is ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(/C)c1cc2cc(C)ccc2cc1C.
What is the InChIKey of ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate?
The InChIKey is MLFGRAVPWKORMC-SEMOGOOMSA-N. The full InChI is InChI=1S/C23H26O2/c1-6-25-23(24)13-16(2)8-7-9-18(4)22-15-21-12-17(3)10-11-20(21)14-19(22)5/h7-15H,6H2,1-5H3/b8-7+,16-13+,18-9-.
What are the key properties of ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate?
ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate has a molecular weight of 334.46 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 88630108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).