(2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid

C21H24O2S — CID 172728013

IUPAC(2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid
SMILESC/C=C/C=C(/C(=O)O)c1ccc(-c2ccc(CCCCC)s2)cc1
InChIInChI=1S/C21H24O2S/c1-3-5-7-8-18-14-15-20(24-18)17-12-10-16(11-13-17)19(21(22)23)9-6-4-2/h4,6,9-15H,3,5,7-8H2,1-2H3,(H,22,23)/b6-4+,19-9+
InChIKeyHKFXUJIBFJKYIO-XARLRUKJSA-N
MW340.49 g/mol
LogP6.19
Rot. Bonds8

About (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid

(2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid (PubChem CID 172728013) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid
PubChem CID172728013
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name(2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid
SMILESC/C=C/C=C(/C(=O)O)c1ccc(-c2ccc(CCCCC)s2)cc1
InChIInChI=1S/C21H24O2S/c1-3-5-7-8-18-14-15-20(24-18)17-12-10-16(11-13-17)19(21(22)23)9-6-4-2/h4,6,9-15H,3,5,7-8H2,1-2H3,(H,22,23)/b6-4+,19-9+
InChIKeyHKFXUJIBFJKYIO-XARLRUKJSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid
CID 154228550
[4-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate
CID 101164553
5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 101136994
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
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
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
(Z)-2-[4-(5-hexylthiophen-2-yl)phenyl]-3-pyridin-4-ylprop-2-enenitrile
CID 102125978
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
2-propyl-5-[4-[4-[4-[4-(5-propylthiophen-2-yl)phenyl]phenyl]phenyl]phenyl]thiophene
CID 139982035

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid (CID 172728013) is (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid is C/C=C/C=C(/C(=O)O)c1ccc(-c2ccc(CCCCC)s2)cc1.
What is the InChIKey of (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid?
The InChIKey is HKFXUJIBFJKYIO-XARLRUKJSA-N. The full InChI is InChI=1S/C21H24O2S/c1-3-5-7-8-18-14-15-20(24-18)17-12-10-16(11-13-17)19(21(22)23)9-6-4-2/h4,6,9-15H,3,5,7-8H2,1-2H3,(H,22,23)/b6-4+,19-9+.
What are the key properties of (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid?
(2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid has a molecular weight of 340.49 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 172728013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).