3-phenylmethoxybutan-2-ol

C11H16O2 — CID 561079

IUPAC3-phenylmethoxybutan-2-ol
SMILESCC(O)C(C)OCc1ccccc1
InChIInChI=1S/C11H16O2/c1-9(12)10(2)13-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChIKeyVQEAOBYESZEWRQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.97
Rot. Bonds4

About 3-phenylmethoxybutan-2-ol

3-phenylmethoxybutan-2-ol (PubChem CID 561079) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-phenylmethoxybutan-2-ol.

Molecular Properties

Compound Name3-phenylmethoxybutan-2-ol
PubChem CID561079
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-phenylmethoxybutan-2-ol
SMILESCC(O)C(C)OCc1ccccc1
InChIInChI=1S/C11H16O2/c1-9(12)10(2)13-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChIKeyVQEAOBYESZEWRQ-UHFFFAOYSA-N
XLogP1.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxybutan-2-ol?
The IUPAC name of 3-phenylmethoxybutan-2-ol (CID 561079) is 3-phenylmethoxybutan-2-ol.
What is the SMILES notation for 3-phenylmethoxybutan-2-ol?
The canonical SMILES for 3-phenylmethoxybutan-2-ol is CC(O)C(C)OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxybutan-2-ol?
The InChIKey is VQEAOBYESZEWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(12)10(2)13-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3.
What are the key properties of 3-phenylmethoxybutan-2-ol?
3-phenylmethoxybutan-2-ol has a molecular weight of 180.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxybutan-2-ol is sourced from PubChem (CID 561079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).