2-pent-4-yn-2-yloxyethanol

C7H12O2 — CID 130124823

IUPAC2-pent-4-yn-2-yloxyethanol
SMILESC#CCC(C)OCCO
InChIInChI=1S/C7H12O2/c1-3-4-7(2)9-6-5-8/h1,7-8H,4-6H2,2H3
InChIKeyJBXDMHBBQFQJPI-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.41
Rot. Bonds4

About 2-pent-4-yn-2-yloxyethanol

2-pent-4-yn-2-yloxyethanol (PubChem CID 130124823) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-pent-4-yn-2-yloxyethanol.

Molecular Properties

Compound Name2-pent-4-yn-2-yloxyethanol
PubChem CID130124823
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-pent-4-yn-2-yloxyethanol
SMILESC#CCC(C)OCCO
InChIInChI=1S/C7H12O2/c1-3-4-7(2)9-6-5-8/h1,7-8H,4-6H2,2H3
InChIKeyJBXDMHBBQFQJPI-UHFFFAOYSA-N
XLogP0.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-hydroxyethoxy)propan-1-ol
CID 87093044
2-butan-2-yloxyethanol;rutherfordium
CID 164705656
2-[(2S)-pentan-2-yl]oxyethanol
CID 89167429
2-(1-hydroperoxypropan-2-yloxy)ethanol
CID 22759520
2-(1-aminopropan-2-yloxy)ethanol;hydrochloride
CID 86645498
2-[3-(2-hydroxyethoxy)butan-2-yloxy]ethanol
CID 14291300
2-(6-methylhept-5-en-2-yloxy)ethanol
CID 13214227
2-(1-propoxypropan-2-yloxy)ethanol
CID 59676189
2-(1-ethoxyprop-2-ynoxy)ethanol
CID 175543174
2-prop-2-ynoxypropan-1-ol
CID 12951375
pent-4-yn-2-yl (2S)-2-hydroxypropanoate
CID 131206663
2-(3-aminobutan-2-yloxy)ethanol
CID 142952551

Frequently Asked Questions

What is the IUPAC name of 2-pent-4-yn-2-yloxyethanol?
The IUPAC name of 2-pent-4-yn-2-yloxyethanol (CID 130124823) is 2-pent-4-yn-2-yloxyethanol.
What is the SMILES notation for 2-pent-4-yn-2-yloxyethanol?
The canonical SMILES for 2-pent-4-yn-2-yloxyethanol is C#CCC(C)OCCO.
What is the InChIKey of 2-pent-4-yn-2-yloxyethanol?
The InChIKey is JBXDMHBBQFQJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-7(2)9-6-5-8/h1,7-8H,4-6H2,2H3.
What are the key properties of 2-pent-4-yn-2-yloxyethanol?
2-pent-4-yn-2-yloxyethanol has a molecular weight of 128.17 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-yn-2-yloxyethanol is sourced from PubChem (CID 130124823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).