(2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal

C18H22OS — CID 173437239

IUPAC(2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal
SMILESCC(C=Cc1c(C)sc(C)c1C)=CC=C/C(C)=C/C=O
InChIInChI=1S/C18H22OS/c1-13(7-6-8-14(2)11-12-19)9-10-18-15(3)16(4)20-17(18)5/h6-12H,1-5H3/b8-6?,10-9?,13-7?,14-11+
InChIKeyORSZNNRZWVJQDP-YNKOMRPDSA-N
MW286.44 g/mol
LogP5.33
Rot. Bonds5

About (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal

(2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal (PubChem CID 173437239) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal
PubChem CID173437239
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name(2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal
SMILESCC(C=Cc1c(C)sc(C)c1C)=CC=C/C(C)=C/C=O
InChIInChI=1S/C18H22OS/c1-13(7-6-8-14(2)11-12-19)9-10-18-15(3)16(4)20-17(18)5/h6-12H,1-5H3/b8-6?,10-9?,13-7?,14-11+
InChIKeyORSZNNRZWVJQDP-YNKOMRPDSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal?
The IUPAC name of (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal (CID 173437239) is (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal?
The canonical SMILES for (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal is CC(C=Cc1c(C)sc(C)c1C)=CC=C/C(C)=C/C=O.
What is the InChIKey of (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal?
The InChIKey is ORSZNNRZWVJQDP-YNKOMRPDSA-N. The full InChI is InChI=1S/C18H22OS/c1-13(7-6-8-14(2)11-12-19)9-10-18-15(3)16(4)20-17(18)5/h6-12H,1-5H3/b8-6?,10-9?,13-7?,14-11+.
What are the key properties of (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal?
(2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal has a molecular weight of 286.44 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-9-(2,4,5-trimethylthiophen-3-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 173437239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).