3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate

C11H17NO4 — CID 88830321

IUPAC3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate
SMILESC=CC(=O)OCCCOC(=O)C(=C)CCN
InChIInChI=1S/C11H17NO4/c1-3-10(13)15-7-4-8-16-11(14)9(2)5-6-12/h3H,1-2,4-8,12H2
InChIKeyOOJFCGAGNUNOTR-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.55
Rot. Bonds8

About 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate

3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate (PubChem CID 88830321) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate.

Molecular Properties

Compound Name3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate
PubChem CID88830321
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate
SMILESC=CC(=O)OCCCOC(=O)C(=C)CCN
InChIInChI=1S/C11H17NO4/c1-3-10(13)15-7-4-8-16-11(14)9(2)5-6-12/h3H,1-2,4-8,12H2
InChIKeyOOJFCGAGNUNOTR-UHFFFAOYSA-N
XLogP0.55
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082
10-prop-2-enoyloxydecyl 2-methylidenebutanoate
CID 129102751
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-aminobutyl 6-amino-2-methylidenehexanoate
CID 57271260
4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid
CID 87278803
3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate?
The IUPAC name of 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate (CID 88830321) is 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate.
What is the SMILES notation for 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate?
The canonical SMILES for 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate is C=CC(=O)OCCCOC(=O)C(=C)CCN.
What is the InChIKey of 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate?
The InChIKey is OOJFCGAGNUNOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-10(13)15-7-4-8-16-11(14)9(2)5-6-12/h3H,1-2,4-8,12H2.
What are the key properties of 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate?
3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate has a molecular weight of 227.26 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate is sourced from PubChem (CID 88830321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).