(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal

C23H34OS2 — CID 10475525

IUPAC(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal
SMILESCCCCSc1sc(/C=C/C=C/C=C/C=O)c(CCCC)c1CCCC
InChIInChI=1S/C23H34OS2/c1-4-7-15-20-21(16-8-5-2)23(25-19-9-6-3)26-22(20)17-13-11-10-12-14-18-24/h10-14,17-18H,4-9,15-16,19H2,1-3H3/b11-10+,14-12+,17-13+
InChIKeyVESKRZKILIYUOY-CGRONNLVSA-N
MW390.66 g/mol
LogP7.65
Rot. Bonds14

About (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal

(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal (PubChem CID 10475525) has the molecular formula C23H34OS2 and a molecular weight of 390.66 g/mol. Its IUPAC name is (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal
PubChem CID10475525
Molecular FormulaC23H34OS2
Molecular Weight390.66 g/mol
Exact Mass390.21
IUPAC Name(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal
SMILESCCCCSc1sc(/C=C/C=C/C=C/C=O)c(CCCC)c1CCCC
InChIInChI=1S/C23H34OS2/c1-4-7-15-20-21(16-8-5-2)23(25-19-9-6-3)26-22(20)17-13-11-10-12-14-18-24/h10-14,17-18H,4-9,15-16,19H2,1-3H3/b11-10+,14-12+,17-13+
InChIKeyVESKRZKILIYUOY-CGRONNLVSA-N
XLogP7.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal (CID 10475525) is (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal is CCCCSc1sc(/C=C/C=C/C=C/C=O)c(CCCC)c1CCCC.
What is the InChIKey of (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal?
The InChIKey is VESKRZKILIYUOY-CGRONNLVSA-N. The full InChI is InChI=1S/C23H34OS2/c1-4-7-15-20-21(16-8-5-2)23(25-19-9-6-3)26-22(20)17-13-11-10-12-14-18-24/h10-14,17-18H,4-9,15-16,19H2,1-3H3/b11-10+,14-12+,17-13+.
What are the key properties of (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal?
(2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal has a molecular weight of 390.66 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(3,4-dibutyl-5-butylsulfanylthiophen-2-yl)hepta-2,4,6-trienal is sourced from PubChem (CID 10475525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).