6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine

C14H19ClO2 — CID 83051147

IUPAC6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCCCC(Cl)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19ClO2/c1-3-4-12(15)10(2)11-5-6-13-14(9-11)17-8-7-16-13/h5-6,9-10,12H,3-4,7-8H2,1-2H3
InChIKeyYHPAWUUASHTOOW-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.97
Rot. Bonds4

About 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine

6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 83051147) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
PubChem CID83051147
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCCCC(Cl)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19ClO2/c1-3-4-12(15)10(2)11-5-6-13-14(9-11)17-8-7-16-13/h5-6,9-10,12H,3-4,7-8H2,1-2H3
InChIKeyYHPAWUUASHTOOW-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.97
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

6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylhexan-3-amine
CID 83050377
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
11-[(2S)-pentan-2-yl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 7780742
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43720112
1,2-dichloro-4-(3-chlorohexan-2-yl)benzene
CID 83051567
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentan-3-amine
CID 79298713

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine (CID 83051147) is 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine is CCCC(Cl)C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YHPAWUUASHTOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-3-4-12(15)10(2)11-5-6-13-14(9-11)17-8-7-16-13/h5-6,9-10,12H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine?
6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 254.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 83051147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).