2,2-dimethyl-3-prop-2-ynoxypropan-1-ol

C8H14O2 — CID 81217787

IUPAC2,2-dimethyl-3-prop-2-ynoxypropan-1-ol
SMILESC#CCOCC(C)(C)CO
InChIInChI=1S/C8H14O2/c1-4-5-10-7-8(2,3)6-9/h1,9H,5-7H2,2-3H3
InChIKeyDDNTVBOHNJGLPO-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.65
Rot. Bonds4

About 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol

2,2-dimethyl-3-prop-2-ynoxypropan-1-ol (PubChem CID 81217787) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-prop-2-ynoxypropan-1-ol
PubChem CID81217787
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2,2-dimethyl-3-prop-2-ynoxypropan-1-ol
SMILESC#CCOCC(C)(C)CO
InChIInChI=1S/C8H14O2/c1-4-5-10-7-8(2,3)6-9/h1,9H,5-7H2,2-3H3
InChIKeyDDNTVBOHNJGLPO-UHFFFAOYSA-N
XLogP0.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol?
The IUPAC name of 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol (CID 81217787) is 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol is C#CCOCC(C)(C)CO.
What is the InChIKey of 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol?
The InChIKey is DDNTVBOHNJGLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-10-7-8(2,3)6-9/h1,9H,5-7H2,2-3H3.
What are the key properties of 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol?
2,2-dimethyl-3-prop-2-ynoxypropan-1-ol has a molecular weight of 142.20 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-prop-2-ynoxypropan-1-ol is sourced from PubChem (CID 81217787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).