1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate

C16H27NO4 — CID 87742865

IUPAC1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CCC)OCC(CC)OCCCC
InChIInChI=1S/C16H27NO4/c1-5-8-10-19-14(7-3)12-20-15(9-6-2)21-16(18)13(4)11-17/h14-15H,4-10,12H2,1-3H3
InChIKeyQCAKVNWCUAYFLX-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.35
Rot. Bonds12

About 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate

1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate (PubChem CID 87742865) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate
PubChem CID87742865
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CCC)OCC(CC)OCCCC
InChIInChI=1S/C16H27NO4/c1-5-8-10-19-14(7-3)12-20-15(9-6-2)21-16(18)13(4)11-17/h14-15H,4-10,12H2,1-3H3
InChIKeyQCAKVNWCUAYFLX-UHFFFAOYSA-N
XLogP3.35
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.35
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2-Isopropylidene glyceryl 2-cyanoacrylate
CID 171788
1-Ethoxybutyl 2-cyanoprop-2-enoate
CID 19079937
2-Ethoxybutyl 2-cyanoprop-2-enoate
CID 20547381
1-(1-Cyanoethoxy)ethyl 2-methylprop-2-enoate
CID 21807650
1-Ethoxyethyl 2-cyanoprop-2-enoate
CID 21924288
1-Methoxypropyl 2-cyanoprop-2-enoate
CID 22016095
1-Cyanoethyl 2-methylprop-2-enoate;1-ethoxyethyl 2-methylprop-2-enoate
CID 22131918
1-Ethoxypropyl 2-cyanoprop-2-enoate
CID 22266554
1-Butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
1-Propoxyethyl 2-cyanoprop-2-enoate
CID 22266573
1-Butoxyethyl 2-cyanoprop-2-enoate
CID 22266578
2-(2-Butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 54035360

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate (CID 87742865) is 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(CCC)OCC(CC)OCCCC.
What is the InChIKey of 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate?
The InChIKey is QCAKVNWCUAYFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-8-10-19-14(7-3)12-20-15(9-6-2)21-16(18)13(4)11-17/h14-15H,4-10,12H2,1-3H3.
What are the key properties of 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate?
1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate has a molecular weight of 297.40 g/mol, XLogP of 3.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxybutoxy)butyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 87742865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).