6-(prop-2-ynylcarbamoyloxy)hexanoic acid

C10H15NO4 — CID 144591332

IUPAC6-(prop-2-ynylcarbamoyloxy)hexanoic acid
SMILESC#CCNC(=O)OCCCCCC(=O)O
InChIInChI=1S/C10H15NO4/c1-2-7-11-10(14)15-8-5-3-4-6-9(12)13/h1H,3-8H2,(H,11,14)(H,12,13)
InChIKeyLTXAUYXZRVYCDB-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.99
Rot. Bonds7

About 6-(prop-2-ynylcarbamoyloxy)hexanoic acid

6-(prop-2-ynylcarbamoyloxy)hexanoic acid (PubChem CID 144591332) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 6-(prop-2-ynylcarbamoyloxy)hexanoic acid.

Molecular Properties

Compound Name6-(prop-2-ynylcarbamoyloxy)hexanoic acid
PubChem CID144591332
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name6-(prop-2-ynylcarbamoyloxy)hexanoic acid
SMILESC#CCNC(=O)OCCCCCC(=O)O
InChIInChI=1S/C10H15NO4/c1-2-7-11-10(14)15-8-5-3-4-6-9(12)13/h1H,3-8H2,(H,11,14)(H,12,13)
InChIKeyLTXAUYXZRVYCDB-UHFFFAOYSA-N
XLogP0.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-(prop-2-ynylcarbamoyloxy)hexanoic acid?
The IUPAC name of 6-(prop-2-ynylcarbamoyloxy)hexanoic acid (CID 144591332) is 6-(prop-2-ynylcarbamoyloxy)hexanoic acid.
What is the SMILES notation for 6-(prop-2-ynylcarbamoyloxy)hexanoic acid?
The canonical SMILES for 6-(prop-2-ynylcarbamoyloxy)hexanoic acid is C#CCNC(=O)OCCCCCC(=O)O.
What is the InChIKey of 6-(prop-2-ynylcarbamoyloxy)hexanoic acid?
The InChIKey is LTXAUYXZRVYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-7-11-10(14)15-8-5-3-4-6-9(12)13/h1H,3-8H2,(H,11,14)(H,12,13).
What are the key properties of 6-(prop-2-ynylcarbamoyloxy)hexanoic acid?
6-(prop-2-ynylcarbamoyloxy)hexanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-ynylcarbamoyloxy)hexanoic acid is sourced from PubChem (CID 144591332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).