2-propan-2-yl-2-prop-2-enylpropane-1,3-diol

C9H18O2 — CID 13157915

IUPAC2-propan-2-yl-2-prop-2-enylpropane-1,3-diol
SMILESC=CCC(CO)(CO)C(C)C
InChIInChI=1S/C9H18O2/c1-4-5-9(6-10,7-11)8(2)3/h4,8,10-11H,1,5-7H2,2-3H3
InChIKeyAOVGVKJNYQHRRV-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.19
Rot. Bonds5

About 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol

2-propan-2-yl-2-prop-2-enylpropane-1,3-diol (PubChem CID 13157915) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol.

Molecular Properties

Compound Name2-propan-2-yl-2-prop-2-enylpropane-1,3-diol
PubChem CID13157915
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-propan-2-yl-2-prop-2-enylpropane-1,3-diol
SMILESC=CCC(CO)(CO)C(C)C
InChIInChI=1S/C9H18O2/c1-4-5-9(6-10,7-11)8(2)3/h4,8,10-11H,1,5-7H2,2-3H3
InChIKeyAOVGVKJNYQHRRV-UHFFFAOYSA-N
XLogP1.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol?
The IUPAC name of 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol (CID 13157915) is 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol.
What is the SMILES notation for 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol?
The canonical SMILES for 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol is C=CCC(CO)(CO)C(C)C.
What is the InChIKey of 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol?
The InChIKey is AOVGVKJNYQHRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-5-9(6-10,7-11)8(2)3/h4,8,10-11H,1,5-7H2,2-3H3.
What are the key properties of 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol?
2-propan-2-yl-2-prop-2-enylpropane-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-prop-2-enylpropane-1,3-diol is sourced from PubChem (CID 13157915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).