ethyl 4-(hept-6-ynoylamino)butanoate

C13H21NO3 — CID 103907596

IUPACethyl 4-(hept-6-ynoylamino)butanoate
SMILESC#CCCCCC(=O)NCCCC(=O)OCC
InChIInChI=1S/C13H21NO3/c1-3-5-6-7-9-12(15)14-11-8-10-13(16)17-4-2/h1H,4-11H2,2H3,(H,14,15)
InChIKeyPBDUYTUCSDJFSS-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.64
Rot. Bonds9

About ethyl 4-(hept-6-ynoylamino)butanoate

ethyl 4-(hept-6-ynoylamino)butanoate (PubChem CID 103907596) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 4-(hept-6-ynoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(hept-6-ynoylamino)butanoate
PubChem CID103907596
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 4-(hept-6-ynoylamino)butanoate
SMILESC#CCCCCC(=O)NCCCC(=O)OCC
InChIInChI=1S/C13H21NO3/c1-3-5-6-7-9-12(15)14-11-8-10-13(16)17-4-2/h1H,4-11H2,2H3,(H,14,15)
InChIKeyPBDUYTUCSDJFSS-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 5-(butanoylamino)pentanoate
CID 131842627
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
4-ethoxy-N-pent-4-ynylbutanamide
CID 103708929
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
N-but-3-ynylhex-5-ynamide
CID 10630847
propyl undec-10-ynoate
CID 91697638
diethyl hexanedioate
CID 160747628
butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate
CID 159880902

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hept-6-ynoylamino)butanoate?
The IUPAC name of ethyl 4-(hept-6-ynoylamino)butanoate (CID 103907596) is ethyl 4-(hept-6-ynoylamino)butanoate.
What is the SMILES notation for ethyl 4-(hept-6-ynoylamino)butanoate?
The canonical SMILES for ethyl 4-(hept-6-ynoylamino)butanoate is C#CCCCCC(=O)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-(hept-6-ynoylamino)butanoate?
The InChIKey is PBDUYTUCSDJFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-6-7-9-12(15)14-11-8-10-13(16)17-4-2/h1H,4-11H2,2H3,(H,14,15).
What are the key properties of ethyl 4-(hept-6-ynoylamino)butanoate?
ethyl 4-(hept-6-ynoylamino)butanoate has a molecular weight of 239.31 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hept-6-ynoylamino)butanoate is sourced from PubChem (CID 103907596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).