methyl 2-(1-aminoethylidene)hexanoate

C9H17NO2 — CID 173062965

IUPACmethyl 2-(1-aminoethylidene)hexanoate
SMILESCCCCC(C(=O)OC)=C(C)N
InChIInChI=1S/C9H17NO2/c1-4-5-6-8(7(2)10)9(11)12-3/h4-6,10H2,1-3H3
InChIKeyXIZULLOXSJSDHR-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.58
Rot. Bonds4

About methyl 2-(1-aminoethylidene)hexanoate

methyl 2-(1-aminoethylidene)hexanoate (PubChem CID 173062965) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-(1-aminoethylidene)hexanoate.

Molecular Properties

Compound Namemethyl 2-(1-aminoethylidene)hexanoate
PubChem CID173062965
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-(1-aminoethylidene)hexanoate
SMILESCCCCC(C(=O)OC)=C(C)N
InChIInChI=1S/C9H17NO2/c1-4-5-6-8(7(2)10)9(11)12-3/h4-6,10H2,1-3H3
InChIKeyXIZULLOXSJSDHR-UHFFFAOYSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.58
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

dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
methyl (2Z)-2-(1-trimethylsilylethylidene)hexanoate
CID 102509976
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
methyl 3-amino-2-ethylhex-2-enoate
CID 174974827
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
ethyl 2-propan-2-ylidenehexanoate
CID 12572598
methyl 2-ethyl-3-methylnonadec-2-enoate
CID 175468450
methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
CID 10730196

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminoethylidene)hexanoate?
The IUPAC name of methyl 2-(1-aminoethylidene)hexanoate (CID 173062965) is methyl 2-(1-aminoethylidene)hexanoate.
What is the SMILES notation for methyl 2-(1-aminoethylidene)hexanoate?
The canonical SMILES for methyl 2-(1-aminoethylidene)hexanoate is CCCCC(C(=O)OC)=C(C)N.
What is the InChIKey of methyl 2-(1-aminoethylidene)hexanoate?
The InChIKey is XIZULLOXSJSDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-8(7(2)10)9(11)12-3/h4-6,10H2,1-3H3.
What are the key properties of methyl 2-(1-aminoethylidene)hexanoate?
methyl 2-(1-aminoethylidene)hexanoate has a molecular weight of 171.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-aminoethylidene)hexanoate is sourced from PubChem (CID 173062965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).