2-aminoethyl 2-methylidenehexanoate

C9H17NO2 — CID 54444822

IUPAC2-aminoethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCN
InChIInChI=1S/C9H17NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h2-7,10H2,1H3
InChIKeyWQTDXTBDSTZWNH-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds6

About 2-aminoethyl 2-methylidenehexanoate

2-aminoethyl 2-methylidenehexanoate (PubChem CID 54444822) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-aminoethyl 2-methylidenehexanoate.

Molecular Properties

Compound Name2-aminoethyl 2-methylidenehexanoate
PubChem CID54444822
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-aminoethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCN
InChIInChI=1S/C9H17NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h2-7,10H2,1H3
InChIKeyWQTDXTBDSTZWNH-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
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

nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylideneoctanoate
CID 23364330
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
2-[chloro(dimethyl)silyl]ethyl 2-methylidenehexanoate
CID 22368594
3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
nonyl 2-methylidenepentanoate
CID 90751965
4-aminobutyl 6-amino-2-methylidenehexanoate
CID 57271260
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
CID 174736475

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-methylidenehexanoate?
The IUPAC name of 2-aminoethyl 2-methylidenehexanoate (CID 54444822) is 2-aminoethyl 2-methylidenehexanoate.
What is the SMILES notation for 2-aminoethyl 2-methylidenehexanoate?
The canonical SMILES for 2-aminoethyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 2-methylidenehexanoate?
The InChIKey is WQTDXTBDSTZWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h2-7,10H2,1H3.
What are the key properties of 2-aminoethyl 2-methylidenehexanoate?
2-aminoethyl 2-methylidenehexanoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-methylidenehexanoate is sourced from PubChem (CID 54444822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).