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

C33H42N2O2 — CID 175286901

IUPAC3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
SMILESCCCCC(CC)Cc1ccc(C(=CC(=O)O)c2ccc(CC(CC)CCCC)cc2C#N)c(C#N)c1
InChIInChI=1S/C33H42N2O2/c1-5-9-11-24(7-3)17-26-13-15-30(28(19-26)22-34)32(21-33(36)37)31-16-14-27(20-29(31)23-35)18-25(8-4)12-10-6-2/h13-16,19-21,24-25H,5-12,17-18H2,1-4H3,(H,36,37)
InChIKeyRBGBHRGDKQHWBB-UHFFFAOYSA-N
MW498.71 g/mol
LogP8.46
Rot. Bonds15

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

3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid (PubChem CID 175286901) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
PubChem CID175286901
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Name3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
SMILESCCCCC(CC)Cc1ccc(C(=CC(=O)O)c2ccc(CC(CC)CCCC)cc2C#N)c(C#N)c1
InChIInChI=1S/C33H42N2O2/c1-5-9-11-24(7-3)17-26-13-15-30(28(19-26)22-34)32(21-33(36)37)31-16-14-27(20-29(31)23-35)18-25(8-4)12-10-6-2/h13-16,19-21,24-25H,5-12,17-18H2,1-4H3,(H,36,37)
InChIKeyRBGBHRGDKQHWBB-UHFFFAOYSA-N
XLogP8.46
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid (CID 175286901) is 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid is CCCCC(CC)Cc1ccc(C(=CC(=O)O)c2ccc(CC(CC)CCCC)cc2C#N)c(C#N)c1.
What is the InChIKey of 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid?
The InChIKey is RBGBHRGDKQHWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-5-9-11-24(7-3)17-26-13-15-30(28(19-26)22-34)32(21-33(36)37)31-16-14-27(20-29(31)23-35)18-25(8-4)12-10-6-2/h13-16,19-21,24-25H,5-12,17-18H2,1-4H3,(H,36,37).
What are the key properties of 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid?
3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid has a molecular weight of 498.71 g/mol, XLogP of 8.46, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175286901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).