prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate

C19H33NO3 — CID 3465403

IUPACprop-2-ynyl 4-(dodecylamino)-4-oxobutanoate
SMILESC#CCOC(=O)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C19H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-20-18(21)14-15-19(22)23-17-4-2/h2H,3,5-17H2,1H3,(H,20,21)
InChIKeyDIVAQXICRFCVGH-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.98
Rot. Bonds15

About prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate

prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate (PubChem CID 3465403) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-(dodecylamino)-4-oxobutanoate
PubChem CID3465403
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nameprop-2-ynyl 4-(dodecylamino)-4-oxobutanoate
SMILESC#CCOC(=O)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C19H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-20-18(21)14-15-19(22)23-17-4-2/h2H,3,5-17H2,1H3,(H,20,21)
InChIKeyDIVAQXICRFCVGH-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.98
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

Butanoic acid, 4-(hexadecylamino)-4-oxo-, methyl ester
CID 3322722
Ethyl 4-oxo-4-(prop-2-ynylamino)butanoate
CID 60646108
Methyl 4-oxo-4-(tetradecylamino)butanoate
CID 71386644
4-Oxo-4-(pentacosa-10,12-diynylamino)butanoic acid
CID 101537902
4,4,5,5,5-pentafluoropentyl 3-(N-dodecylcarbamoyl)propanoate
CID 5036856
Prop-2-YN-1-YL 3-(octylcarbamoyl)propanoate
CID 3884832
Succinic acid, monoamide, N,N-dioctyl-, propyl ester
CID 91702582
Succinic acid, monoamide, N,N-dioctyl-, butyl ester
CID 91703001
Succinic acid, monoamide, N,N-dinonyl-, propyl ester
CID 91703014
Succinic acid, monoamide, N,N-dinonyl-, butyl ester
CID 91703015
Succinic acid, monoamide, N,N-dioctyl-, ethyl ester
CID 91713724
Succinic acid, monoamide, N,N-dinonyl-, ethyl ester
CID 91713762

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate?
The IUPAC name of prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate (CID 3465403) is prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate is C#CCOC(=O)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate?
The InChIKey is DIVAQXICRFCVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-20-18(21)14-15-19(22)23-17-4-2/h2H,3,5-17H2,1H3,(H,20,21).
What are the key properties of prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate?
prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate has a molecular weight of 323.48 g/mol, XLogP of 3.98, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-(dodecylamino)-4-oxobutanoate is sourced from PubChem (CID 3465403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).