prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate

C16H26N2O4 — CID 59149057

IUPACprop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate
SMILESC#CCOC(=O)CCNC(=O)CCCCCCC(=O)NCC
InChIInChI=1S/C16H26N2O4/c1-3-13-22-16(21)11-12-18-15(20)10-8-6-5-7-9-14(19)17-4-2/h1H,4-13H2,2H3,(H,17,19)(H,18,20)
InChIKeyDJNJZZPWOSZSTR-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.15
Rot. Bonds12

About prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate

prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate (PubChem CID 59149057) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate
PubChem CID59149057
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nameprop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate
SMILESC#CCOC(=O)CCNC(=O)CCCCCCC(=O)NCC
InChIInChI=1S/C16H26N2O4/c1-3-13-22-16(21)11-12-18-15(20)10-8-6-5-7-9-14(19)17-4-2/h1H,4-13H2,2H3,(H,17,19)(H,18,20)
InChIKeyDJNJZZPWOSZSTR-UHFFFAOYSA-N
XLogP1.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N'-diethylnonanediamide
CID 89048639
dodecyl 3-(octanoylamino)propanoate
CID 91714455
tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91721442
heptyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91693403
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
N'-ethylnonanediamide
CID 18377762
N'-ethyldodecanediamide
CID 175230920
methyl 3-(6-aminohexanoylamino)propanoate
CID 61252126
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
potassium;hydride;methyl 3-(dodecanoylamino)propanoate
CID 174895394
prop-2-ynyl 3-(cyclopentanecarbonylamino)propanoate
CID 71895695

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate?
The IUPAC name of prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate (CID 59149057) is prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate.
What is the SMILES notation for prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate?
The canonical SMILES for prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate is C#CCOC(=O)CCNC(=O)CCCCCCC(=O)NCC.
What is the InChIKey of prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate?
The InChIKey is DJNJZZPWOSZSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-3-13-22-16(21)11-12-18-15(20)10-8-6-5-7-9-14(19)17-4-2/h1H,4-13H2,2H3,(H,17,19)(H,18,20).
What are the key properties of prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate?
prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate has a molecular weight of 310.39 g/mol, XLogP of 1.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[[8-(ethylamino)-8-oxooctanoyl]amino]propanoate is sourced from PubChem (CID 59149057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).