2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile

C23H31NO2 — CID 171833772

IUPAC2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile
SMILESC/C(C#N)=C1/C=C(c2ccccc2)CC1.CCCCC(CC)COC=O
InChIInChI=1S/C14H13N.C9H18O2/c1-11(10-15)13-7-8-14(9-13)12-5-3-2-4-6-12;1-3-5-6-9(4-2)7-11-8-10/h2-6,9H,7-8H2,1H3;8-9H,3-7H2,1-2H3/b13-11-;
InChIKeyYCWWRGNIAPRBEJ-KEHAOADBSA-N
MW353.51 g/mol
LogP6.08
Rot. Bonds8

About 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile

2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile (PubChem CID 171833772) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile.

Molecular Properties

Compound Name2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile
PubChem CID171833772
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile
SMILESC/C(C#N)=C1/C=C(c2ccccc2)CC1.CCCCC(CC)COC=O
InChIInChI=1S/C14H13N.C9H18O2/c1-11(10-15)13-7-8-14(9-13)12-5-3-2-4-6-12;1-3-5-6-9(4-2)7-11-8-10/h2-6,9H,7-8H2,1H3;8-9H,3-7H2,1-2H3/b13-11-;
InChIKeyYCWWRGNIAPRBEJ-KEHAOADBSA-N
XLogP6.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile?
The IUPAC name of 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile (CID 171833772) is 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile.
What is the SMILES notation for 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile?
The canonical SMILES for 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile is C/C(C#N)=C1/C=C(c2ccccc2)CC1.CCCCC(CC)COC=O.
What is the InChIKey of 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile?
The InChIKey is YCWWRGNIAPRBEJ-KEHAOADBSA-N. The full InChI is InChI=1S/C14H13N.C9H18O2/c1-11(10-15)13-7-8-14(9-13)12-5-3-2-4-6-12;1-3-5-6-9(4-2)7-11-8-10/h2-6,9H,7-8H2,1H3;8-9H,3-7H2,1-2H3/b13-11-;.
What are the key properties of 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile?
2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile has a molecular weight of 353.51 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl formate;(2Z)-2-(3-phenylcyclopent-2-en-1-ylidene)propanenitrile is sourced from PubChem (CID 171833772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).