ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile

C25H37NO3 — CID 142828062

IUPACethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile
SMILESCC.CCCCC(C)C1(CCc2cccc(C(C)(C)C#N)c2)CC(=O)CC(=O)O1
InChIInChI=1S/C23H31NO3.C2H6/c1-5-6-8-17(2)23(15-20(25)14-21(26)27-23)12-11-18-9-7-10-19(13-18)22(3,4)16-24;1-2/h7,9-10,13,17H,5-6,8,11-12,14-15H2,1-4H3;1-2H3
InChIKeyAYFWCFLTFKMFIT-UHFFFAOYSA-N
MW399.58 g/mol
LogP5.92
Rot. Bonds8

About ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile

ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile (PubChem CID 142828062) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Nameethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile
PubChem CID142828062
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Nameethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile
SMILESCC.CCCCC(C)C1(CCc2cccc(C(C)(C)C#N)c2)CC(=O)CC(=O)O1
InChIInChI=1S/C23H31NO3.C2H6/c1-5-6-8-17(2)23(15-20(25)14-21(26)27-23)12-11-18-9-7-10-19(13-18)22(3,4)16-24;1-2/h7,9-10,13,17H,5-6,8,11-12,14-15H2,1-4H3;1-2H3
InChIKeyAYFWCFLTFKMFIT-UHFFFAOYSA-N
XLogP5.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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6-[2-[3-(1-amino-2-methylpropan-2-yl)phenyl]ethyl]-6-cyclopentyloxane-2,4-dione;2,2,2-trifluoroacetic acid
CID 68866329
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2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
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pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
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1-ethyl-3-(2,3,3-trimethylbutan-2-yl)benzene
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Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile (CID 142828062) is ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile is CC.CCCCC(C)C1(CCc2cccc(C(C)(C)C#N)c2)CC(=O)CC(=O)O1.
What is the InChIKey of ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile?
The InChIKey is AYFWCFLTFKMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3.C2H6/c1-5-6-8-17(2)23(15-20(25)14-21(26)27-23)12-11-18-9-7-10-19(13-18)22(3,4)16-24;1-2/h7,9-10,13,17H,5-6,8,11-12,14-15H2,1-4H3;1-2H3.
What are the key properties of ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile?
ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile has a molecular weight of 399.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 142828062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).