3-methylbutoxy(phenyl)methanediol

C12H18O3 — CID 143532405

IUPAC3-methylbutoxy(phenyl)methanediol
SMILESCC(C)CCOC(O)(O)c1ccccc1
InChIInChI=1S/C12H18O3/c1-10(2)8-9-15-12(13,14)11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3
InChIKeyLLBOCPWSEYKXFV-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.84
Rot. Bonds5

About 3-methylbutoxy(phenyl)methanediol

3-methylbutoxy(phenyl)methanediol (PubChem CID 143532405) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-methylbutoxy(phenyl)methanediol.

Molecular Properties

Compound Name3-methylbutoxy(phenyl)methanediol
PubChem CID143532405
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-methylbutoxy(phenyl)methanediol
SMILESCC(C)CCOC(O)(O)c1ccccc1
InChIInChI=1S/C12H18O3/c1-10(2)8-9-15-12(13,14)11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3
InChIKeyLLBOCPWSEYKXFV-UHFFFAOYSA-N
XLogP1.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutoxy(phenyl)methanediol?
The IUPAC name of 3-methylbutoxy(phenyl)methanediol (CID 143532405) is 3-methylbutoxy(phenyl)methanediol.
What is the SMILES notation for 3-methylbutoxy(phenyl)methanediol?
The canonical SMILES for 3-methylbutoxy(phenyl)methanediol is CC(C)CCOC(O)(O)c1ccccc1.
What is the InChIKey of 3-methylbutoxy(phenyl)methanediol?
The InChIKey is LLBOCPWSEYKXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(2)8-9-15-12(13,14)11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3.
What are the key properties of 3-methylbutoxy(phenyl)methanediol?
3-methylbutoxy(phenyl)methanediol has a molecular weight of 210.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutoxy(phenyl)methanediol is sourced from PubChem (CID 143532405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).