ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C28H40O4 — CID 14676428

IUPACethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCCCCCCCCOc1ccc(O)cc1/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC
InChIInChI=1S/C28H40O4/c1-5-7-8-9-10-11-12-20-32-27-19-18-26(29)22-25(27)17-16-23(3)14-13-15-24(4)21-28(30)31-6-2/h13-19,21-22,29H,5-12,20H2,1-4H3/b15-13+,17-16+,23-14+,24-21+
InChIKeyPKIMFAFLXXFAQB-SFVQUHHUSA-N
MW440.62 g/mol
LogP7.55
Rot. Bonds15

About ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 14676428) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID14676428
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Nameethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCCCCCCCCOc1ccc(O)cc1/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC
InChIInChI=1S/C28H40O4/c1-5-7-8-9-10-11-12-20-32-27-19-18-26(29)22-25(27)17-16-23(3)14-13-15-24(4)21-28(30)31-6-2/h13-19,21-22,29H,5-12,20H2,1-4H3/b15-13+,17-16+,23-14+,24-21+
InChIKeyPKIMFAFLXXFAQB-SFVQUHHUSA-N
XLogP7.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

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Related Compounds

ethyl 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate
CID 54300661
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 130431542
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
CID 54343743
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 (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 131710955

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 14676428) is ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CCCCCCCCCOc1ccc(O)cc1/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is PKIMFAFLXXFAQB-SFVQUHHUSA-N. The full InChI is InChI=1S/C28H40O4/c1-5-7-8-9-10-11-12-20-32-27-19-18-26(29)22-25(27)17-16-23(3)14-13-15-24(4)21-28(30)31-6-2/h13-19,21-22,29H,5-12,20H2,1-4H3/b15-13+,17-16+,23-14+,24-21+.
What are the key properties of ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 440.62 g/mol, XLogP of 7.55, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 14676428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).