ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]

C16H24O2 — CID 165000926

IUPACethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]
SMILESCC.CC(C)c1cccc2c1OCC1(CC1)CO2
InChIInChI=1S/C14H18O2.C2H6/c1-10(2)11-4-3-5-12-13(11)16-9-14(6-7-14)8-15-12;1-2/h3-5,10H,6-9H2,1-2H3;1-2H3
InChIKeyIFXXCKIFCYKLDC-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.39
Rot. Bonds1

About ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]

ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane] (PubChem CID 165000926) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane].

Molecular Properties

Compound Nameethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]
PubChem CID165000926
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]
SMILESCC.CC(C)c1cccc2c1OCC1(CC1)CO2
InChIInChI=1S/C14H18O2.C2H6/c1-10(2)11-4-3-5-12-13(11)16-9-14(6-7-14)8-15-12;1-2/h3-5,10H,6-9H2,1-2H3;1-2H3
InChIKeyIFXXCKIFCYKLDC-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 166819629
2,2-dimethyl-5-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodioxine
CID 175589492
3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine
CID 156791936
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
CID 68796634
2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile
CID 83684567
1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethylazanium
CID 163894283
(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethanamine
CID 138750557
4-methyl-3-methylidene-8-propan-2-yl-1,4-benzoxazine
CID 167634223
6-methylspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopropane]
CID 115099084
2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran
CID 123856255
9,16-dimethyl-6,19-di(propan-2-yl)-11,14-dioxa-2,4-diazatricyclo[13.4.0.05,10]nonadeca-1(19),2,3,5,7,9,15,17-octaene;6,19-diphenyl-11,14-dioxa-2,4-diazatricyclo[13.4.0.05,10]nonadeca-1(19),2,3,5,7,9,15,17-octaene;9,9',17,17'-tetramethyl-6,6',20,20'-tetra(propan-2-yl)-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene];6,6',20,20'-tetraphenyl-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene]
CID 159933190
2-(1,3-benzodioxol-4-yl)-3-methylbutanal
CID 83833292

Frequently Asked Questions

What is the IUPAC name of ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]?
The IUPAC name of ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane] (CID 165000926) is ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane].
What is the SMILES notation for ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]?
The canonical SMILES for ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane] is CC.CC(C)c1cccc2c1OCC1(CC1)CO2.
What is the InChIKey of ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]?
The InChIKey is IFXXCKIFCYKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C2H6/c1-10(2)11-4-3-5-12-13(11)16-9-14(6-7-14)8-15-12;1-2/h3-5,10H,6-9H2,1-2H3;1-2H3.
What are the key properties of ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]?
ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane] has a molecular weight of 248.37 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-propan-2-ylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane] is sourced from PubChem (CID 165000926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).