[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate

C24H30O2S — CID 101164553

IUPAC[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1ccc(-c2ccc(CCCCCCCC)s2)cc1
InChIInChI=1S/C24H30O2S/c1-3-5-7-8-9-11-12-22-18-19-23(27-22)20-14-16-21(17-15-20)26-24(25)13-10-6-4-2/h4,6,10,13-19H,3,5,7-9,11-12H2,1-2H3/b6-4+,13-10+
InChIKeyIYISHGLCOXFOLT-TVHKTCRSSA-N
MW382.57 g/mol
LogP7.36
Rot. Bonds11

About [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate

[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 101164553) has the molecular formula C24H30O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID101164553
Molecular FormulaC24H30O2S
Molecular Weight382.57 g/mol
Exact Mass382.20
IUPAC Name[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1ccc(-c2ccc(CCCCCCCC)s2)cc1
InChIInChI=1S/C24H30O2S/c1-3-5-7-8-9-11-12-22-18-19-23(27-22)20-14-16-21(17-15-20)26-24(25)13-10-6-4-2/h4,6,10,13-19H,3,5,7-9,11-12H2,1-2H3/b6-4+,13-10+
InChIKeyIYISHGLCOXFOLT-TVHKTCRSSA-N
XLogP7.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 57.36
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate
CID 23432251
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
(2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid
CID 172728013
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate
CID 54565236
2-butyl-5-(4-methoxyphenyl)thiophene
CID 101473574
2-[4-[(E)-pent-2-enoxy]phenyl]-5-pentylthiophene
CID 23432248
[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate
CID 23432201
[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate
CID 23432207
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310

Frequently Asked Questions

What is the IUPAC name of [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate (CID 101164553) is [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)Oc1ccc(-c2ccc(CCCCCCCC)s2)cc1.
What is the InChIKey of [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is IYISHGLCOXFOLT-TVHKTCRSSA-N. The full InChI is InChI=1S/C24H30O2S/c1-3-5-7-8-9-11-12-22-18-19-23(27-22)20-14-16-21(17-15-20)26-24(25)13-10-6-4-2/h4,6,10,13-19H,3,5,7-9,11-12H2,1-2H3/b6-4+,13-10+.
What are the key properties of [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate?
[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 382.57 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 101164553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).