methyl 3-(2-methylideneheptanoylamino)propanoate

C12H21NO3 — CID 88797373

IUPACmethyl 3-(2-methylideneheptanoylamino)propanoate
SMILESC=C(CCCCC)C(=O)NCCC(=O)OC
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-10(2)12(15)13-9-8-11(14)16-3/h2,4-9H2,1,3H3,(H,13,15)
InChIKeyCYKUCKWZNHUTHS-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.80
Rot. Bonds8

About methyl 3-(2-methylideneheptanoylamino)propanoate

methyl 3-(2-methylideneheptanoylamino)propanoate (PubChem CID 88797373) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 3-(2-methylideneheptanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylideneheptanoylamino)propanoate
PubChem CID88797373
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 3-(2-methylideneheptanoylamino)propanoate
SMILESC=C(CCCCC)C(=O)NCCC(=O)OC
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-10(2)12(15)13-9-8-11(14)16-3/h2,4-9H2,1,3H3,(H,13,15)
InChIKeyCYKUCKWZNHUTHS-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-ethyl-2-methylidenehexanamide
CID 140513535
potassium;hydride;methyl 3-(dodecanoylamino)propanoate
CID 174895394
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
methyl 4-(2-oxohexadecanoylamino)butanoate
CID 11360688
methyl 10-methylidenehexadecanoate
CID 87398703
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylideneheptanoylamino)propanoate?
The IUPAC name of methyl 3-(2-methylideneheptanoylamino)propanoate (CID 88797373) is methyl 3-(2-methylideneheptanoylamino)propanoate.
What is the SMILES notation for methyl 3-(2-methylideneheptanoylamino)propanoate?
The canonical SMILES for methyl 3-(2-methylideneheptanoylamino)propanoate is C=C(CCCCC)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-(2-methylideneheptanoylamino)propanoate?
The InChIKey is CYKUCKWZNHUTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-6-7-10(2)12(15)13-9-8-11(14)16-3/h2,4-9H2,1,3H3,(H,13,15).
What are the key properties of methyl 3-(2-methylideneheptanoylamino)propanoate?
methyl 3-(2-methylideneheptanoylamino)propanoate has a molecular weight of 227.30 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylideneheptanoylamino)propanoate is sourced from PubChem (CID 88797373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).