(3-propan-2-ylphenyl) butanoate;undec-2-enenitrile

C24H37NO2 — CID 175756407

IUPAC(3-propan-2-ylphenyl) butanoate;undec-2-enenitrile
SMILESCCCC(=O)Oc1cccc(C(C)C)c1.CCCCCCCCC=CC#N
InChIInChI=1S/C13H18O2.C11H19N/c1-4-6-13(14)15-12-8-5-7-11(9-12)10(2)3;1-2-3-4-5-6-7-8-9-10-11-12/h5,7-10H,4,6H2,1-3H3;9-10H,2-8H2,1H3
InChIKeyGYYDNOAJGKRXLI-UHFFFAOYSA-N
MW371.57 g/mol
LogP7.33
Rot. Bonds11

About (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile

(3-propan-2-ylphenyl) butanoate;undec-2-enenitrile (PubChem CID 175756407) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) butanoate;undec-2-enenitrile
PubChem CID175756407
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name(3-propan-2-ylphenyl) butanoate;undec-2-enenitrile
SMILESCCCC(=O)Oc1cccc(C(C)C)c1.CCCCCCCCC=CC#N
InChIInChI=1S/C13H18O2.C11H19N/c1-4-6-13(14)15-12-8-5-7-11(9-12)10(2)3;1-2-3-4-5-6-7-8-9-10-11-12/h5,7-10H,4,6H2,1-3H3;9-10H,2-8H2,1H3
InChIKeyGYYDNOAJGKRXLI-UHFFFAOYSA-N
XLogP7.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile 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

4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
CID 94263248
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
2-phenoxyethanol;tridec-2-enenitrile
CID 69342140
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3-ethylphenyl) nonanoate
CID 91711448
(E)-undec-2-enenitrile
CID 6538104
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
(3-propan-2-ylphenyl) 2-(dimethylamino)acetate
CID 91261500
phenyl heptadec-3-enoate
CID 54292851
methyl (E)-11-cyanoundec-10-enoate
CID 12772008
methyl 10-cyanodec-9-enoate
CID 73094603
phenyl (E)-triacont-2-enoate
CID 23321595

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile?
The IUPAC name of (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile (CID 175756407) is (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile.
What is the SMILES notation for (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile?
The canonical SMILES for (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile is CCCC(=O)Oc1cccc(C(C)C)c1.CCCCCCCCC=CC#N.
What is the InChIKey of (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile?
The InChIKey is GYYDNOAJGKRXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C11H19N/c1-4-6-13(14)15-12-8-5-7-11(9-12)10(2)3;1-2-3-4-5-6-7-8-9-10-11-12/h5,7-10H,4,6H2,1-3H3;9-10H,2-8H2,1H3.
What are the key properties of (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile?
(3-propan-2-ylphenyl) butanoate;undec-2-enenitrile has a molecular weight of 371.57 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) butanoate;undec-2-enenitrile is sourced from PubChem (CID 175756407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).