heptyl 3-(prop-2-ynoxycarbonylamino)propanoate

C14H23NO4 — CID 91693403

IUPACheptyl 3-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)NCCC(=O)OCCCCCCC
InChIInChI=1S/C14H23NO4/c1-3-5-6-7-8-12-18-13(16)9-10-15-14(17)19-11-4-2/h2H,3,5-12H2,1H3,(H,15,17)
InChIKeyXFBGDYWZGFOTFL-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.25
Rot. Bonds10

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

heptyl 3-(prop-2-ynoxycarbonylamino)propanoate (PubChem CID 91693403) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is heptyl 3-(prop-2-ynoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameheptyl 3-(prop-2-ynoxycarbonylamino)propanoate
PubChem CID91693403
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameheptyl 3-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)NCCC(=O)OCCCCCCC
InChIInChI=1S/C14H23NO4/c1-3-5-6-7-8-12-18-13(16)9-10-15-14(17)19-11-4-2/h2H,3,5-12H2,1H3,(H,15,17)
InChIKeyXFBGDYWZGFOTFL-UHFFFAOYSA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.25
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

tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91721442
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 heptyl 3-(prop-2-ynoxycarbonylamino)propanoate?
The IUPAC name of heptyl 3-(prop-2-ynoxycarbonylamino)propanoate (CID 91693403) is heptyl 3-(prop-2-ynoxycarbonylamino)propanoate.
What is the SMILES notation for heptyl 3-(prop-2-ynoxycarbonylamino)propanoate?
The canonical SMILES for heptyl 3-(prop-2-ynoxycarbonylamino)propanoate is C#CCOC(=O)NCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl 3-(prop-2-ynoxycarbonylamino)propanoate?
The InChIKey is XFBGDYWZGFOTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-5-6-7-8-12-18-13(16)9-10-15-14(17)19-11-4-2/h2H,3,5-12H2,1H3,(H,15,17).
What are the key properties of heptyl 3-(prop-2-ynoxycarbonylamino)propanoate?
heptyl 3-(prop-2-ynoxycarbonylamino)propanoate has a molecular weight of 269.34 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-(prop-2-ynoxycarbonylamino)propanoate is sourced from PubChem (CID 91693403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).