ethyl 3-butoxy-3-iminopropanoate;hydrochloride

C9H18ClNO3 — CID 21317902

IUPACethyl 3-butoxy-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(/CC(=O)OCC)OCCCC
InChIInChI=1S/C9H17NO3.ClH/c1-3-5-6-13-8(10)7-9(11)12-4-2;/h10H,3-7H2,1-2H3;1H/b10-8-;
InChIKeyDZVMVDJABJFXAU-DQMXGCRQSA-N
MW223.70 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-butoxy-3-iminopropanoate;hydrochloride

ethyl 3-butoxy-3-iminopropanoate;hydrochloride (PubChem CID 21317902) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is ethyl 3-butoxy-3-iminopropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-butoxy-3-iminopropanoate;hydrochloride
PubChem CID21317902
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Nameethyl 3-butoxy-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(/CC(=O)OCC)OCCCC
InChIInChI=1S/C9H17NO3.ClH/c1-3-5-6-13-8(10)7-9(11)12-4-2;/h10H,3-7H2,1-2H3;1H/b10-8-;
InChIKeyDZVMVDJABJFXAU-DQMXGCRQSA-N
XLogP2.16
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butoxy-3-iminopropanoate;hydrochloride?
The IUPAC name of ethyl 3-butoxy-3-iminopropanoate;hydrochloride (CID 21317902) is ethyl 3-butoxy-3-iminopropanoate;hydrochloride.
What is the SMILES notation for ethyl 3-butoxy-3-iminopropanoate;hydrochloride?
The canonical SMILES for ethyl 3-butoxy-3-iminopropanoate;hydrochloride is Cl.[H]/N=C(/CC(=O)OCC)OCCCC.
What is the InChIKey of ethyl 3-butoxy-3-iminopropanoate;hydrochloride?
The InChIKey is DZVMVDJABJFXAU-DQMXGCRQSA-N. The full InChI is InChI=1S/C9H17NO3.ClH/c1-3-5-6-13-8(10)7-9(11)12-4-2;/h10H,3-7H2,1-2H3;1H/b10-8-;.
What are the key properties of ethyl 3-butoxy-3-iminopropanoate;hydrochloride?
ethyl 3-butoxy-3-iminopropanoate;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butoxy-3-iminopropanoate;hydrochloride is sourced from PubChem (CID 21317902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).