ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride

C10H20ClNO2 — CID 170889429

IUPACethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C(\C)CC(N)CC.Cl
InChIInChI=1S/C10H19NO2.ClH/c1-4-9(11)6-8(3)7-10(12)13-5-2;/h7,9H,4-6,11H2,1-3H3;1H/b8-7+;
InChIKeyVRDQUTYCKLFYPA-USRGLUTNSA-N
MW221.73 g/mol
LogP2.05
Rot. Bonds5

About ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride

ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride (PubChem CID 170889429) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride
PubChem CID170889429
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Nameethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C(\C)CC(N)CC.Cl
InChIInChI=1S/C10H19NO2.ClH/c1-4-9(11)6-8(3)7-10(12)13-5-2;/h7,9H,4-6,11H2,1-3H3;1H/b8-7+;
InChIKeyVRDQUTYCKLFYPA-USRGLUTNSA-N
XLogP2.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl (E)-3-methyl-4-phosphanylbut-2-enoate
CID 88969909
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 5-hydroxy-3,5-dimethylhex-2-enoate
CID 71444373
ethyl (E)-3,7-dimethyloct-2-enoate
CID 87604392
ethyl (Z)-3,5-dimethyl-6-phenylhex-2-enoate
CID 142907956
ethyl 3,5,7,10-tetramethylundeca-2,4-dienoate
CID 54282549
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (Z)-3,6,6-trimethylhept-2-enoate
CID 144647391
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
ethyl 3,6,6-trimethyl-5-oxohept-2-enoate
CID 71412333

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride?
The IUPAC name of ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride (CID 170889429) is ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride is CCOC(=O)/C=C(\C)CC(N)CC.Cl.
What is the InChIKey of ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride?
The InChIKey is VRDQUTYCKLFYPA-USRGLUTNSA-N. The full InChI is InChI=1S/C10H19NO2.ClH/c1-4-9(11)6-8(3)7-10(12)13-5-2;/h7,9H,4-6,11H2,1-3H3;1H/b8-7+;.
What are the key properties of ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride?
ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride has a molecular weight of 221.73 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride is sourced from PubChem (CID 170889429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).