(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid

C14H20O2S — CID 15919237

IUPAC(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
SMILESCCCCCCCc1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C14H20O2S/c1-2-3-4-5-6-7-12-8-9-13(17-12)10-11-14(15)16/h8-11H,2-7H2,1H3,(H,15,16)/b11-10+
InChIKeyIPAAFZNBBMHJIZ-ZHACJKMWSA-N
MW252.38 g/mol
LogP4.36
Rot. Bonds8

About (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid

(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid (PubChem CID 15919237) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
PubChem CID15919237
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
SMILESCCCCCCCc1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C14H20O2S/c1-2-3-4-5-6-7-12-8-9-13(17-12)10-11-14(15)16/h8-11H,2-7H2,1H3,(H,15,16)/b11-10+
InChIKeyIPAAFZNBBMHJIZ-ZHACJKMWSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.36
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'}

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Related Compounds

2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene
CID 11049619
3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918545
7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid
CID 54320936
3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385
2-ethenyl-5-hexylthiophene
CID 102047565
3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918519
(Z)-3-(5-propylthiophen-2-yl)prop-2-enamide
CID 55267151
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
2-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 59141205
2,5-diheptylthiophene
CID 607114
(3Z,6Z)-3,6-bis[(5-hexylthiophen-2-yl)methylidene]piperazine-2,5-dione
CID 118156869
(3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione
CID 118156859

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid (CID 15919237) is (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid is CCCCCCCc1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is IPAAFZNBBMHJIZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H20O2S/c1-2-3-4-5-6-7-12-8-9-13(17-12)10-11-14(15)16/h8-11H,2-7H2,1H3,(H,15,16)/b11-10+.
What are the key properties of (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid?
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 252.38 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 15919237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).