5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole

C13H17ClO2 — CID 82084566

IUPAC5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole
SMILESCC(C)C(CCCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17ClO2/c1-9(2)11(5-6-14)10-3-4-12-13(7-10)16-8-15-12/h3-4,7,9,11H,5-6,8H2,1-2H3
InChIKeyMJZHCZDRXPASHS-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.78
Rot. Bonds4

About 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole

5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole (PubChem CID 82084566) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole
PubChem CID82084566
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole
SMILESCC(C)C(CCCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17ClO2/c1-9(2)11(5-6-14)10-3-4-12-13(7-10)16-8-15-12/h3-4,7,9,11H,5-6,8H2,1-2H3
InChIKeyMJZHCZDRXPASHS-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
CID 171532345
1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine
CID 171532336
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole?
The IUPAC name of 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole (CID 82084566) is 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole.
What is the SMILES notation for 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole?
The canonical SMILES for 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole is CC(C)C(CCCl)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole?
The InChIKey is MJZHCZDRXPASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9(2)11(5-6-14)10-3-4-12-13(7-10)16-8-15-12/h3-4,7,9,11H,5-6,8H2,1-2H3.
What are the key properties of 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole?
5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole has a molecular weight of 240.73 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole is sourced from PubChem (CID 82084566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).