ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride

C10H20ClNO4 — CID 174735875

IUPACethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride
SMILESCCOC(=O)OC(=O)C(N)CC(C)CC.Cl
InChIInChI=1S/C10H19NO4.ClH/c1-4-7(3)6-8(11)9(12)15-10(13)14-5-2;/h7-8H,4-6,11H2,1-3H3;1H
InChIKeyQRGGXKVDPRAXOX-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.87
Rot. Bonds5

About ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride

ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride (PubChem CID 174735875) has the molecular formula C10H20ClNO4 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride.

Molecular Properties

Compound Nameethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride
PubChem CID174735875
Molecular FormulaC10H20ClNO4
Molecular Weight253.73 g/mol
Exact Mass253.11
IUPAC Nameethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride
SMILESCCOC(=O)OC(=O)C(N)CC(C)CC.Cl
InChIInChI=1S/C10H19NO4.ClH/c1-4-7(3)6-8(11)9(12)15-10(13)14-5-2;/h7-8H,4-6,11H2,1-3H3;1H
InChIKeyQRGGXKVDPRAXOX-UHFFFAOYSA-N
XLogP1.87
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride?
The IUPAC name of ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride (CID 174735875) is ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride.
What is the SMILES notation for ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride?
The canonical SMILES for ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride is CCOC(=O)OC(=O)C(N)CC(C)CC.Cl.
What is the InChIKey of ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride?
The InChIKey is QRGGXKVDPRAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.ClH/c1-4-7(3)6-8(11)9(12)15-10(13)14-5-2;/h7-8H,4-6,11H2,1-3H3;1H.
What are the key properties of ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride?
ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride is sourced from PubChem (CID 174735875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).