(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate

C11H15NO4 — CID 141327306

IUPAC(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCC(=O)OCCCC
InChIInChI=1S/C11H15NO4/c1-3-4-6-15-10(13)5-7-16-11(14)9(2)8-12/h2-7H2,1H3
InChIKeyMUQULIWVAMGFAX-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.34
Rot. Bonds7

About (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate

(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate (PubChem CID 141327306) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
PubChem CID141327306
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCC(=O)OCCCC
InChIInChI=1S/C11H15NO4/c1-3-4-6-15-10(13)5-7-16-11(14)9(2)8-12/h2-7H2,1H3
InChIKeyMUQULIWVAMGFAX-UHFFFAOYSA-N
XLogP1.34
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-propoxypropyl 2-cyanoprop-2-enoate
CID 57423290
2-hexoxyethyl 2-cyanoprop-2-enoate
CID 20547382
propanoic acid;propyl 2-cyanoprop-2-enoate
CID 174742074
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
butyl 4-cyano-4-methylpentanoate
CID 123643608
dibutyl heptadecanedioate
CID 87117348
4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
CID 54200987
2-trimethylsilylethyl 2-cyanoprop-2-enoate
CID 54203194
butyl hexanoate;λ2-stannane
CID 174326470
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl dodecanoate;stannane
CID 173127459
butyl 2-hydroxyprop-2-enoate
CID 18317140

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate?
The IUPAC name of (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate (CID 141327306) is (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate.
What is the SMILES notation for (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate?
The canonical SMILES for (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCCC(=O)OCCCC.
What is the InChIKey of (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate?
The InChIKey is MUQULIWVAMGFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-4-6-15-10(13)5-7-16-11(14)9(2)8-12/h2-7H2,1H3.
What are the key properties of (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate?
(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate has a molecular weight of 225.24 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate is sourced from PubChem (CID 141327306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).