ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate

C21H22O2 — CID 88629687

IUPACethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C21H22O2/c1-4-23-21(22)14-16(2)8-7-9-17(3)19-13-12-18-10-5-6-11-20(18)15-19/h5-15H,4H2,1-3H3/b8-7+,16-14+,17-9-
InChIKeyJEENZQRZFPYZJJ-REBSHONISA-N
MW306.41 g/mol
LogP5.31
Rot. Bonds5

About ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate

ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate (PubChem CID 88629687) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
PubChem CID88629687
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Nameethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C21H22O2/c1-4-23-21(22)14-16(2)8-7-9-17(3)19-13-12-18-10-5-6-11-20(18)15-19/h5-15H,4H2,1-3H3/b8-7+,16-14+,17-9-
InChIKeyJEENZQRZFPYZJJ-REBSHONISA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.31
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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Related Compounds

ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate
CID 10852751
ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate
CID 54309941
ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate
CID 88630108
ethyl 7-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoate
CID 54436112
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate
CID 88785211
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate
CID 139785095
2-[(2E,4E,8Z)-undeca-2,4,8-trien-2-yl]naphthalene
CID 140698391
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate (CID 88629687) is ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(/C)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate?
The InChIKey is JEENZQRZFPYZJJ-REBSHONISA-N. The full InChI is InChI=1S/C21H22O2/c1-4-23-21(22)14-16(2)8-7-9-17(3)19-13-12-18-10-5-6-11-20(18)15-19/h5-15H,4H2,1-3H3/b8-7+,16-14+,17-9-.
What are the key properties of ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate?
ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate has a molecular weight of 306.41 g/mol, XLogP of 5.31, 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)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate is sourced from PubChem (CID 88629687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).