2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid

C18H23NO2 — CID 173098836

IUPAC2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
SMILESCCCCC(CC)Cc1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C18H23NO2/c1-3-5-6-14(4-2)11-15-7-9-16(10-8-15)12-17(13-19)18(20)21/h7-10,12,14H,3-6,11H2,1-2H3,(H,20,21)
InChIKeyFULHGFQVAZYRBH-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.44
Rot. Bonds8

About 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid

2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid (PubChem CID 173098836) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
PubChem CID173098836
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
SMILESCCCCC(CC)Cc1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C18H23NO2/c1-3-5-6-14(4-2)11-15-7-9-16(10-8-15)12-17(13-19)18(20)21/h7-10,12,14H,3-6,11H2,1-2H3,(H,20,21)
InChIKeyFULHGFQVAZYRBH-UHFFFAOYSA-N
XLogP4.44
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid (CID 173098836) is 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid is CCCCC(CC)Cc1ccc(C=C(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid?
The InChIKey is FULHGFQVAZYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-5-6-14(4-2)11-15-7-9-16(10-8-15)12-17(13-19)18(20)21/h7-10,12,14H,3-6,11H2,1-2H3,(H,20,21).
What are the key properties of 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid?
2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid has a molecular weight of 285.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 173098836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).