2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol

C8H14O3 — CID 102449659

IUPAC2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol
SMILESC#CCOCC(C)(CO)CO
InChIInChI=1S/C8H14O3/c1-3-4-11-7-8(2,5-9)6-10/h1,9-10H,4-7H2,2H3
InChIKeySJOWKQJVCXGWER-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.37
Rot. Bonds5

About 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol

2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol (PubChem CID 102449659) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol
PubChem CID102449659
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol
SMILESC#CCOCC(C)(CO)CO
InChIInChI=1S/C8H14O3/c1-3-4-11-7-8(2,5-9)6-10/h1,9-10H,4-7H2,2H3
InChIKeySJOWKQJVCXGWER-UHFFFAOYSA-N
XLogP-0.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.37
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 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol?
The IUPAC name of 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol (CID 102449659) is 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol is C#CCOCC(C)(CO)CO.
What is the InChIKey of 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol?
The InChIKey is SJOWKQJVCXGWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-11-7-8(2,5-9)6-10/h1,9-10H,4-7H2,2H3.
What are the key properties of 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol?
2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol has a molecular weight of 158.20 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-ynoxymethyl)propane-1,3-diol is sourced from PubChem (CID 102449659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).