butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate

C17H26N2O3 — CID 123599131

IUPACbutan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
SMILESCCC(C)OC(=O)C(C#N)C1=C/C(=N/CCCOC)CCC1
InChIInChI=1S/C17H26N2O3/c1-4-13(2)22-17(20)16(12-18)14-7-5-8-15(11-14)19-9-6-10-21-3/h11,13,16H,4-10H2,1-3H3/b19-15+
InChIKeyKALLUXQFLPMZKN-XDJHFCHBSA-N
MW306.41 g/mol
LogP3.06
Rot. Bonds8

About butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate

butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate (PubChem CID 123599131) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
PubChem CID123599131
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namebutan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
SMILESCCC(C)OC(=O)C(C#N)C1=C/C(=N/CCCOC)CCC1
InChIInChI=1S/C17H26N2O3/c1-4-13(2)22-17(20)16(12-18)14-7-5-8-15(11-14)19-9-6-10-21-3/h11,13,16H,4-10H2,1-3H3/b19-15+
InChIKeyKALLUXQFLPMZKN-XDJHFCHBSA-N
XLogP3.06
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The IUPAC name of butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate (CID 123599131) is butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate.
What is the SMILES notation for butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The canonical SMILES for butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate is CCC(C)OC(=O)C(C#N)C1=C/C(=N/CCCOC)CCC1.
What is the InChIKey of butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The InChIKey is KALLUXQFLPMZKN-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-13(2)22-17(20)16(12-18)14-7-5-8-15(11-14)19-9-6-10-21-3/h11,13,16H,4-10H2,1-3H3/b19-15+.
What are the key properties of butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate has a molecular weight of 306.41 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate is sourced from PubChem (CID 123599131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).