2-butyl-2-prop-2-ynylpropane-1,3-diol

C10H18O2 — CID 86063438

IUPAC2-butyl-2-prop-2-ynylpropane-1,3-diol
SMILESC#CCC(CO)(CO)CCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-10(8-11,9-12)6-4-2/h2,11-12H,3,5-9H2,1H3
InChIKeyOURJGXZJYMAJJY-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.17
Rot. Bonds6

About 2-butyl-2-prop-2-ynylpropane-1,3-diol

2-butyl-2-prop-2-ynylpropane-1,3-diol (PubChem CID 86063438) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-butyl-2-prop-2-ynylpropane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-prop-2-ynylpropane-1,3-diol
PubChem CID86063438
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-butyl-2-prop-2-ynylpropane-1,3-diol
SMILESC#CCC(CO)(CO)CCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-10(8-11,9-12)6-4-2/h2,11-12H,3,5-9H2,1H3
InChIKeyOURJGXZJYMAJJY-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-2-prop-2-ynylpropane-1,3-diol?
The IUPAC name of 2-butyl-2-prop-2-ynylpropane-1,3-diol (CID 86063438) is 2-butyl-2-prop-2-ynylpropane-1,3-diol.
What is the SMILES notation for 2-butyl-2-prop-2-ynylpropane-1,3-diol?
The canonical SMILES for 2-butyl-2-prop-2-ynylpropane-1,3-diol is C#CCC(CO)(CO)CCCC.
What is the InChIKey of 2-butyl-2-prop-2-ynylpropane-1,3-diol?
The InChIKey is OURJGXZJYMAJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-7-10(8-11,9-12)6-4-2/h2,11-12H,3,5-9H2,1H3.
What are the key properties of 2-butyl-2-prop-2-ynylpropane-1,3-diol?
2-butyl-2-prop-2-ynylpropane-1,3-diol has a molecular weight of 170.25 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-prop-2-ynylpropane-1,3-diol is sourced from PubChem (CID 86063438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).