1-butoxypropyl 2-cyanoprop-2-enoate

C11H17NO3 — CID 22266567

IUPAC1-butoxypropyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CC)OCCCC
InChIInChI=1S/C11H17NO3/c1-4-6-7-14-10(5-2)15-11(13)9(3)8-12/h10H,3-7H2,1-2H3
InChIKeyPYMQXTKHHOWTHK-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.16
Rot. Bonds7

About 1-butoxypropyl 2-cyanoprop-2-enoate

1-butoxypropyl 2-cyanoprop-2-enoate (PubChem CID 22266567) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-butoxypropyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-butoxypropyl 2-cyanoprop-2-enoate
PubChem CID22266567
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-butoxypropyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CC)OCCCC
InChIInChI=1S/C11H17NO3/c1-4-6-7-14-10(5-2)15-11(13)9(3)8-12/h10H,3-7H2,1-2H3
InChIKeyPYMQXTKHHOWTHK-UHFFFAOYSA-N
XLogP2.16
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-propoxypropyl 2-cyanoprop-2-enoate
CID 87744314
1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 87744175
1-butoxypropyl methyl carbonate
CID 87247964
1-(3-hydroxypropoxy)propyl 2-methylprop-2-enoate
CID 88728076
bis(1-butoxypropyl) dodecanedioate
CID 87198216
1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate
CID 88836592
(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
CID 141327306
1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate
CID 87744188
N-(1-butoxydecyl)-2-cyanoprop-2-enamide
CID 19079930
ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate
CID 87320372
1-pentoxypropyl butanoate
CID 87362466
3-(2-cyanoprop-2-enoyloxy)-2-ethylbutanoic acid
CID 160925195

Frequently Asked Questions

What is the IUPAC name of 1-butoxypropyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-butoxypropyl 2-cyanoprop-2-enoate (CID 22266567) is 1-butoxypropyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-butoxypropyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-butoxypropyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(CC)OCCCC.
What is the InChIKey of 1-butoxypropyl 2-cyanoprop-2-enoate?
The InChIKey is PYMQXTKHHOWTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-6-7-14-10(5-2)15-11(13)9(3)8-12/h10H,3-7H2,1-2H3.
What are the key properties of 1-butoxypropyl 2-cyanoprop-2-enoate?
1-butoxypropyl 2-cyanoprop-2-enoate has a molecular weight of 211.26 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 22266567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).