butyl (E)-2-cyano-3-methoxyprop-2-enoate

C9H13NO3 — CID 22266564

IUPACbutyl (E)-2-cyano-3-methoxyprop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/OC
InChIInChI=1S/C9H13NO3/c1-3-4-5-13-9(11)8(6-10)7-12-2/h7H,3-5H2,1-2H3/b8-7+
InChIKeyVQBWSKCFRWIFRT-BQYQJAHWSA-N
MW183.21 g/mol
LogP1.38
Rot. Bonds5

About butyl (E)-2-cyano-3-methoxyprop-2-enoate

butyl (E)-2-cyano-3-methoxyprop-2-enoate (PubChem CID 22266564) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is butyl (E)-2-cyano-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2-cyano-3-methoxyprop-2-enoate
PubChem CID22266564
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namebutyl (E)-2-cyano-3-methoxyprop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/OC
InChIInChI=1S/C9H13NO3/c1-3-4-5-13-9(11)8(6-10)7-12-2/h7H,3-5H2,1-2H3/b8-7+
InChIKeyVQBWSKCFRWIFRT-BQYQJAHWSA-N
XLogP1.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 76860925

Frequently Asked Questions

What is the IUPAC name of butyl (E)-2-cyano-3-methoxyprop-2-enoate?
The IUPAC name of butyl (E)-2-cyano-3-methoxyprop-2-enoate (CID 22266564) is butyl (E)-2-cyano-3-methoxyprop-2-enoate.
What is the SMILES notation for butyl (E)-2-cyano-3-methoxyprop-2-enoate?
The canonical SMILES for butyl (E)-2-cyano-3-methoxyprop-2-enoate is CCCCOC(=O)/C(C#N)=C/OC.
What is the InChIKey of butyl (E)-2-cyano-3-methoxyprop-2-enoate?
The InChIKey is VQBWSKCFRWIFRT-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-5-13-9(11)8(6-10)7-12-2/h7H,3-5H2,1-2H3/b8-7+.
What are the key properties of butyl (E)-2-cyano-3-methoxyprop-2-enoate?
butyl (E)-2-cyano-3-methoxyprop-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-cyano-3-methoxyprop-2-enoate is sourced from PubChem (CID 22266564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).