1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol

C17H26O4 — CID 103284739

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol
SMILESCCCC(C)COCC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H26O4/c1-3-5-13(2)11-19-12-15(18)14-6-7-16-17(10-14)21-9-4-8-20-16/h6-7,10,13,15,18H,3-5,8-9,11-12H2,1-2H3
InChIKeyJKIOSUZIKFHBTF-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.33
Rot. Bonds7

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol (PubChem CID 103284739) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol
PubChem CID103284739
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol
SMILESCCCC(C)COCC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H26O4/c1-3-5-13(2)11-19-12-15(18)14-6-7-16-17(10-14)21-9-4-8-20-16/h6-7,10,13,15,18H,3-5,8-9,11-12H2,1-2H3
InChIKeyJKIOSUZIKFHBTF-UHFFFAOYSA-N
XLogP3.33
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
CID 105094300
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
CID 82962827
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
CID 66275275
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(propylamino)propan-1-ol
CID 112510973
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethoxy]acetic acid
CID 61328984
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethoxy]ethanol
CID 3076624
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
CID 112629895
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol (CID 103284739) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol is CCCC(C)COCC(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol?
The InChIKey is JKIOSUZIKFHBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-5-13(2)11-19-12-15(18)14-6-7-16-17(10-14)21-9-4-8-20-16/h6-7,10,13,15,18H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol has a molecular weight of 294.39 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol is sourced from PubChem (CID 103284739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).