butyl 4-cyano-4-methylpentanoate

C11H19NO2 — CID 123643608

IUPACbutyl 4-cyano-4-methylpentanoate
SMILESCCCCOC(=O)CCC(C)(C)C#N
InChIInChI=1S/C11H19NO2/c1-4-5-8-14-10(13)6-7-11(2,3)9-12/h4-8H2,1-3H3
InChIKeyRJNZWNFRTOMERC-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.66
Rot. Bonds6

About butyl 4-cyano-4-methylpentanoate

butyl 4-cyano-4-methylpentanoate (PubChem CID 123643608) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is butyl 4-cyano-4-methylpentanoate.

Molecular Properties

Compound Namebutyl 4-cyano-4-methylpentanoate
PubChem CID123643608
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namebutyl 4-cyano-4-methylpentanoate
SMILESCCCCOC(=O)CCC(C)(C)C#N
InChIInChI=1S/C11H19NO2/c1-4-5-8-14-10(13)6-7-11(2,3)9-12/h4-8H2,1-3H3
InChIKeyRJNZWNFRTOMERC-UHFFFAOYSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
octadecyl 4,4-dimethylpentanoate
CID 174604601
pentyl 4-amino-4-methylpentanoate
CID 62048190
dibutyl heptadecanedioate
CID 87117348
butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate
CID 174247626
(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
CID 141327306
butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
CID 23506147
3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate
CID 90429365
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl hexanoate;λ2-stannane
CID 174326470

Frequently Asked Questions

What is the IUPAC name of butyl 4-cyano-4-methylpentanoate?
The IUPAC name of butyl 4-cyano-4-methylpentanoate (CID 123643608) is butyl 4-cyano-4-methylpentanoate.
What is the SMILES notation for butyl 4-cyano-4-methylpentanoate?
The canonical SMILES for butyl 4-cyano-4-methylpentanoate is CCCCOC(=O)CCC(C)(C)C#N.
What is the InChIKey of butyl 4-cyano-4-methylpentanoate?
The InChIKey is RJNZWNFRTOMERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-5-8-14-10(13)6-7-11(2,3)9-12/h4-8H2,1-3H3.
What are the key properties of butyl 4-cyano-4-methylpentanoate?
butyl 4-cyano-4-methylpentanoate has a molecular weight of 197.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-cyano-4-methylpentanoate is sourced from PubChem (CID 123643608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).