2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol

C15H22O3 — CID 117379576

IUPAC2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
SMILESCCc1cc2c(cc1C(C)(C)CO)OCCCO2
InChIInChI=1S/C15H22O3/c1-4-11-8-13-14(18-7-5-6-17-13)9-12(11)15(2,3)10-16/h8-9,16H,4-7,10H2,1-3H3
InChIKeyFPDHNBMWVQAVRI-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.68
Rot. Bonds3

About 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol

2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol (PubChem CID 117379576) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
PubChem CID117379576
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
SMILESCCc1cc2c(cc1C(C)(C)CO)OCCCO2
InChIInChI=1S/C15H22O3/c1-4-11-8-13-14(18-7-5-6-17-13)9-12(11)15(2,3)10-16/h8-9,16H,4-7,10H2,1-3H3
InChIKeyFPDHNBMWVQAVRI-UHFFFAOYSA-N
XLogP2.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 84687648
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117321978
[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
CID 84701271
O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117319909
6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 13202122
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117485122
1-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117371333
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117353309

Frequently Asked Questions

What is the IUPAC name of 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol (CID 117379576) is 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol is CCc1cc2c(cc1C(C)(C)CO)OCCCO2.
What is the InChIKey of 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol?
The InChIKey is FPDHNBMWVQAVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-11-8-13-14(18-7-5-6-17-13)9-12(11)15(2,3)10-16/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol?
2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol has a molecular weight of 250.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 117379576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).