2,2-dimethylpropyl(prop-2-ynyl)carbamic acid

C9H15NO2 — CID 130449168

IUPAC2,2-dimethylpropyl(prop-2-ynyl)carbamic acid
SMILESC#CCN(CC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-5-6-10(8(11)12)7-9(2,3)4/h1H,6-7H2,2-4H3,(H,11,12)
InChIKeyUCQZPRGGTXSKOO-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.65
Rot. Bonds2

About 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid

2,2-dimethylpropyl(prop-2-ynyl)carbamic acid (PubChem CID 130449168) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl(prop-2-ynyl)carbamic acid
PubChem CID130449168
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2,2-dimethylpropyl(prop-2-ynyl)carbamic acid
SMILESC#CCN(CC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-5-6-10(8(11)12)7-9(2,3)4/h1H,6-7H2,2-4H3,(H,11,12)
InChIKeyUCQZPRGGTXSKOO-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid?
The IUPAC name of 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid (CID 130449168) is 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid is C#CCN(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid?
The InChIKey is UCQZPRGGTXSKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6-10(8(11)12)7-9(2,3)4/h1H,6-7H2,2-4H3,(H,11,12).
What are the key properties of 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid?
2,2-dimethylpropyl(prop-2-ynyl)carbamic acid has a molecular weight of 169.22 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl(prop-2-ynyl)carbamic acid is sourced from PubChem (CID 130449168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).