tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate

C21H37NO4 — CID 91721442

IUPACtetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C21H37NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-25-20(23)16-17-22-21(24)26-18-4-2/h2H,3,5-19H2,1H3,(H,22,24)
InChIKeyDKLKKJUVOXCVRY-UHFFFAOYSA-N
MW367.53 g/mol
LogP4.98
Rot. Bonds17

About tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate

tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate (PubChem CID 91721442) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate
PubChem CID91721442
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Nametetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C21H37NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-25-20(23)16-17-22-21(24)26-18-4-2/h2H,3,5-19H2,1H3,(H,22,24)
InChIKeyDKLKKJUVOXCVRY-UHFFFAOYSA-N
XLogP4.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

heptyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91693403
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
decyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709553
octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709747
dodecyl 3-(octanoylamino)propanoate
CID 91714455
3-(octoxycarbonylamino)propanoic acid
CID 11096866
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
octadecyl N-propylcarbamate
CID 175015942
hexyl N-tetradecylcarbamate
CID 91739120

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate?
The IUPAC name of tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate (CID 91721442) is tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate.
What is the SMILES notation for tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate?
The canonical SMILES for tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate is C#CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate?
The InChIKey is DKLKKJUVOXCVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-25-20(23)16-17-22-21(24)26-18-4-2/h2H,3,5-19H2,1H3,(H,22,24).
What are the key properties of tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate?
tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate has a molecular weight of 367.53 g/mol, XLogP of 4.98, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate is sourced from PubChem (CID 91721442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).