(4-cyano-3-methylbutyl) formate

C7H11NO2 — CID 88524019

IUPAC(4-cyano-3-methylbutyl) formate
SMILESCC(CC#N)CCOC=O
InChIInChI=1S/C7H11NO2/c1-7(2-4-8)3-5-10-6-9/h6-7H,2-3,5H2,1H3
InChIKeyJDCNVRSERHTIRQ-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.10
Rot. Bonds5

About (4-cyano-3-methylbutyl) formate

(4-cyano-3-methylbutyl) formate (PubChem CID 88524019) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (4-cyano-3-methylbutyl) formate.

Molecular Properties

Compound Name(4-cyano-3-methylbutyl) formate
PubChem CID88524019
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(4-cyano-3-methylbutyl) formate
SMILESCC(CC#N)CCOC=O
InChIInChI=1S/C7H11NO2/c1-7(2-4-8)3-5-10-6-9/h6-7H,2-3,5H2,1H3
InChIKeyJDCNVRSERHTIRQ-UHFFFAOYSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-formyloxy-3-methylpentyl) formate
CID 91318391
3-methylheptanedinitrile
CID 91621031
(3S)-4-methoxy-3-methylbutanenitrile
CID 87592746
3,4,5-trimethylhexyl formate
CID 87470323
3-methylpent-4-enyl formate
CID 54050128
2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid
CID 159033725
3,6,7-trimethyloctanenitrile
CID 58029314
2-methylpropyl formate;propanenitrile
CID 88724713
3,7-dimethyloct-6-enenitrile
CID 89052536
3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile
CID 174893210
3-(2-hydroxyethoxy)butyl formate
CID 88906039
4-fluoropentyl formate
CID 87282632

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methylbutyl) formate?
The IUPAC name of (4-cyano-3-methylbutyl) formate (CID 88524019) is (4-cyano-3-methylbutyl) formate.
What is the SMILES notation for (4-cyano-3-methylbutyl) formate?
The canonical SMILES for (4-cyano-3-methylbutyl) formate is CC(CC#N)CCOC=O.
What is the InChIKey of (4-cyano-3-methylbutyl) formate?
The InChIKey is JDCNVRSERHTIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-7(2-4-8)3-5-10-6-9/h6-7H,2-3,5H2,1H3.
What are the key properties of (4-cyano-3-methylbutyl) formate?
(4-cyano-3-methylbutyl) formate has a molecular weight of 141.17 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methylbutyl) formate is sourced from PubChem (CID 88524019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).