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

Name: Butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₆N₂O₃ — CID 123599131

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
PubChem CID	123599131
Molecular Formula	C₁₇H₂₆N₂O₃
Molecular Weight	306.41 g/mol
Exact Mass	306.19
IUPAC Name	butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
SMILES	CCC(C)OC(=O)C(C#N)C1=C/C(=N/CCCOC)CCC1
InChI	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+
InChIKey	KALLUXQFLPMZKN-XDJHFCHBSA-N
XLogP	3.06
TPSA	71.68 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.41
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 123599131 — identifiers, structure, computed properties (public domain)

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