ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate

C29H39F3O3 — CID 54300661

IUPACethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate
SMILESCCCCCCCCCOc1cccc(C(F)(F)F)c1C=CC(C)=CC=CC(C)=CC(=O)OCC
InChIInChI=1S/C29H39F3O3/c1-5-7-8-9-10-11-12-21-35-27-18-14-17-26(29(30,31)32)25(27)20-19-23(3)15-13-16-24(4)22-28(33)34-6-2/h13-20,22H,5-12,21H2,1-4H3
InChIKeySDYFIPCINABCIC-UHFFFAOYSA-N
MW492.62 g/mol
LogP8.86
Rot. Bonds15

About ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate

ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate (PubChem CID 54300661) has the molecular formula C29H39F3O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate
PubChem CID54300661
Molecular FormulaC29H39F3O3
Molecular Weight492.62 g/mol
Exact Mass492.29
IUPAC Nameethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate
SMILESCCCCCCCCCOc1cccc(C(F)(F)F)c1C=CC(C)=CC=CC(C)=CC(=O)OCC
InChIInChI=1S/C29H39F3O3/c1-5-7-8-9-10-11-12-21-35-27-18-14-17-26(29(30,31)32)25(27)20-19-23(3)15-13-16-24(4)22-28(33)34-6-2/h13-20,22H,5-12,21H2,1-4H3
InChIKeySDYFIPCINABCIC-UHFFFAOYSA-N
XLogP8.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 58.86
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 14676428
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 12875239
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
ethyl 3,7-dimethyl-9-(2,3,6-trimethyl-4-prop-2-enoxyphenyl)nona-2,4,6,8-tetraenoate
CID 54464117
butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
CID 54343743
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
CID 54392355

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate (CID 54300661) is ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate is CCCCCCCCCOc1cccc(C(F)(F)F)c1C=CC(C)=CC=CC(C)=CC(=O)OCC.
What is the InChIKey of ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate?
The InChIKey is SDYFIPCINABCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3O3/c1-5-7-8-9-10-11-12-21-35-27-18-14-17-26(29(30,31)32)25(27)20-19-23(3)15-13-16-24(4)22-28(33)34-6-2/h13-20,22H,5-12,21H2,1-4H3.
What are the key properties of ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate?
ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate has a molecular weight of 492.62 g/mol, XLogP of 8.86, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 54300661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).