(2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid

C27H34O3S — CID 21136500

IUPAC(2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCOc1c(-c2ccsc2/C=C/C(C)=C/C(=O)O)cc(CC)cc1C1CCCCC1
InChIInChI=1S/C27H34O3S/c1-4-14-30-27-23(21-9-7-6-8-10-21)17-20(5-2)18-24(27)22-13-15-31-25(22)12-11-19(3)16-26(28)29/h11-13,15-18,21H,4-10,14H2,1-3H3,(H,28,29)/b12-11+,19-16+
InChIKeyGTJNCAGJJYWUFL-NXOKQZBISA-N
MW438.63 g/mol
LogP7.86
Rot. Bonds9

About (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 21136500) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID21136500
Molecular FormulaC27H34O3S
Molecular Weight438.63 g/mol
Exact Mass438.22
IUPAC Name(2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCOc1c(-c2ccsc2/C=C/C(C)=C/C(=O)O)cc(CC)cc1C1CCCCC1
InChIInChI=1S/C27H34O3S/c1-4-14-30-27-23(21-9-7-6-8-10-21)17-20(5-2)18-24(27)22-13-15-31-25(22)12-11-19(3)16-26(28)29/h11-13,15-18,21H,4-10,14H2,1-3H3,(H,28,29)/b12-11+,19-16+
InChIKeyGTJNCAGJJYWUFL-NXOKQZBISA-N
XLogP7.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
CID 85041395
ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate
CID 11730257
5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
CID 85040938
3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid
CID 54515569
5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid
CID 54508363
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
3-cyclohexyl-5-ethyl-4-methoxybenzoic acid
CID 21199331
(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
CID 87398676
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
CID 23514853
1-cyclohexyl-2,3-difluoro-4-propoxybenzene
CID 90131075
5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 72509008
(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775215

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid (CID 21136500) is (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid is CCCOc1c(-c2ccsc2/C=C/C(C)=C/C(=O)O)cc(CC)cc1C1CCCCC1.
What is the InChIKey of (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is GTJNCAGJJYWUFL-NXOKQZBISA-N. The full InChI is InChI=1S/C27H34O3S/c1-4-14-30-27-23(21-9-7-6-8-10-21)17-20(5-2)18-24(27)22-13-15-31-25(22)12-11-19(3)16-26(28)29/h11-13,15-18,21H,4-10,14H2,1-3H3,(H,28,29)/b12-11+,19-16+.
What are the key properties of (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 438.63 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 21136500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).