ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate

C23H30O2 — CID 54272817

IUPACethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(C=CC=C(C)CCC=C(C)C)cc1
InChIInChI=1S/C23H30O2/c1-6-25-23(24)17-20(5)22-15-13-21(14-16-22)12-8-11-19(4)10-7-9-18(2)3/h8-9,11-17H,6-7,10H2,1-5H3
InChIKeyRLIOYBLNQUCGOY-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.36
Rot. Bonds8

About ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate

ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate (PubChem CID 54272817) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate
PubChem CID54272817
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Nameethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(C=CC=C(C)CCC=C(C)C)cc1
InChIInChI=1S/C23H30O2/c1-6-25-23(24)17-20(5)22-15-13-21(14-16-22)12-8-11-19(4)10-7-9-18(2)3/h8-9,11-17H,6-7,10H2,1-5H3
InChIKeyRLIOYBLNQUCGOY-UHFFFAOYSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate 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

1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 176697380
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
CID 56950889
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 (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate?
The IUPAC name of ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate (CID 54272817) is ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate is CCOC(=O)C=C(C)c1ccc(C=CC=C(C)CCC=C(C)C)cc1.
What is the InChIKey of ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate?
The InChIKey is RLIOYBLNQUCGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-6-25-23(24)17-20(5)22-15-13-21(14-16-22)12-8-11-19(4)10-7-9-18(2)3/h8-9,11-17H,6-7,10H2,1-5H3.
What are the key properties of ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate?
ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate has a molecular weight of 338.49 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4,8-dimethylnona-1,3,7-trienyl)phenyl]but-2-enoate is sourced from PubChem (CID 54272817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).