2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol

C13H17ClO3 — CID 117395128

IUPAC2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
SMILESCC(C)c1c(C(C)(C)O)cc(Cl)c2c1OCO2
InChIInChI=1S/C13H17ClO3/c1-7(2)10-8(13(3,4)15)5-9(14)11-12(10)17-6-16-11/h5,7,15H,6H2,1-4H3
InChIKeyUKJJQOVFVXWZRQ-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.42
Rot. Bonds2

About 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol

2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol (PubChem CID 117395128) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol.

Molecular Properties

Compound Name2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
PubChem CID117395128
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
SMILESCC(C)c1c(C(C)(C)O)cc(Cl)c2c1OCO2
InChIInChI=1S/C13H17ClO3/c1-7(2)10-8(13(3,4)15)5-9(14)11-12(10)17-6-16-11/h5,7,15H,6H2,1-4H3
InChIKeyUKJJQOVFVXWZRQ-UHFFFAOYSA-N
XLogP3.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
CID 84702184
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117481166
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389986
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117427946
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423026
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84680593
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117495569
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423037
5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117450694
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
2-(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117428007

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol?
The IUPAC name of 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol (CID 117395128) is 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol.
What is the SMILES notation for 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol?
The canonical SMILES for 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol is CC(C)c1c(C(C)(C)O)cc(Cl)c2c1OCO2.
What is the InChIKey of 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol?
The InChIKey is UKJJQOVFVXWZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-7(2)10-8(13(3,4)15)5-9(14)11-12(10)17-6-16-11/h5,7,15H,6H2,1-4H3.
What are the key properties of 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol?
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol has a molecular weight of 256.73 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol is sourced from PubChem (CID 117395128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).