2-benzylbutane-1,2-diol

C11H16O2 — CID 14943083

IUPAC2-benzylbutane-1,2-diol
SMILESCCC(O)(CO)Cc1ccccc1
InChIInChI=1S/C11H16O2/c1-2-11(13,9-12)8-10-6-4-3-5-7-10/h3-7,12-13H,2,8-9H2,1H3
InChIKeyFKKQTTOHODUQAN-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.36
Rot. Bonds4

About 2-benzylbutane-1,2-diol

2-benzylbutane-1,2-diol (PubChem CID 14943083) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-benzylbutane-1,2-diol.

Molecular Properties

Compound Name2-benzylbutane-1,2-diol
PubChem CID14943083
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-benzylbutane-1,2-diol
SMILESCCC(O)(CO)Cc1ccccc1
InChIInChI=1S/C11H16O2/c1-2-11(13,9-12)8-10-6-4-3-5-7-10/h3-7,12-13H,2,8-9H2,1H3
InChIKeyFKKQTTOHODUQAN-UHFFFAOYSA-N
XLogP1.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylbutane-1,2-diol?
The IUPAC name of 2-benzylbutane-1,2-diol (CID 14943083) is 2-benzylbutane-1,2-diol.
What is the SMILES notation for 2-benzylbutane-1,2-diol?
The canonical SMILES for 2-benzylbutane-1,2-diol is CCC(O)(CO)Cc1ccccc1.
What is the InChIKey of 2-benzylbutane-1,2-diol?
The InChIKey is FKKQTTOHODUQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-11(13,9-12)8-10-6-4-3-5-7-10/h3-7,12-13H,2,8-9H2,1H3.
What are the key properties of 2-benzylbutane-1,2-diol?
2-benzylbutane-1,2-diol has a molecular weight of 180.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbutane-1,2-diol is sourced from PubChem (CID 14943083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).