3-methyl-1-(3-propoxyphenoxy)butan-2-ol

C14H22O3 — CID 69097462

IUPAC3-methyl-1-(3-propoxyphenoxy)butan-2-ol
SMILESCCCOc1cccc(OCC(O)C(C)C)c1
InChIInChI=1S/C14H22O3/c1-4-8-16-12-6-5-7-13(9-12)17-10-14(15)11(2)3/h5-7,9,11,14-15H,4,8,10H2,1-3H3
InChIKeyQWBWQJADWRVNFY-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.87
Rot. Bonds7

About 3-methyl-1-(3-propoxyphenoxy)butan-2-ol

3-methyl-1-(3-propoxyphenoxy)butan-2-ol (PubChem CID 69097462) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-methyl-1-(3-propoxyphenoxy)butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(3-propoxyphenoxy)butan-2-ol
PubChem CID69097462
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-methyl-1-(3-propoxyphenoxy)butan-2-ol
SMILESCCCOc1cccc(OCC(O)C(C)C)c1
InChIInChI=1S/C14H22O3/c1-4-8-16-12-6-5-7-13(9-12)17-10-14(15)11(2)3/h5-7,9,11,14-15H,4,8,10H2,1-3H3
InChIKeyQWBWQJADWRVNFY-UHFFFAOYSA-N
XLogP2.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanol
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(3-propoxyphenyl)borane
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2-(3-propoxyphenoxy)acetaldehyde
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propoxyphenoxy)butan-2-ol?
The IUPAC name of 3-methyl-1-(3-propoxyphenoxy)butan-2-ol (CID 69097462) is 3-methyl-1-(3-propoxyphenoxy)butan-2-ol.
What is the SMILES notation for 3-methyl-1-(3-propoxyphenoxy)butan-2-ol?
The canonical SMILES for 3-methyl-1-(3-propoxyphenoxy)butan-2-ol is CCCOc1cccc(OCC(O)C(C)C)c1.
What is the InChIKey of 3-methyl-1-(3-propoxyphenoxy)butan-2-ol?
The InChIKey is QWBWQJADWRVNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-8-16-12-6-5-7-13(9-12)17-10-14(15)11(2)3/h5-7,9,11,14-15H,4,8,10H2,1-3H3.
What are the key properties of 3-methyl-1-(3-propoxyphenoxy)butan-2-ol?
3-methyl-1-(3-propoxyphenoxy)butan-2-ol has a molecular weight of 238.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propoxyphenoxy)butan-2-ol is sourced from PubChem (CID 69097462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).