benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane

C19H28O2 — CID 159794832

IUPACbenzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane
SMILESCC.CC.c1ccc2c(c1)OCCCO2.c1ccccc1
InChIInChI=1S/C9H10O2.C6H6.2C2H6/c1-2-5-9-8(4-1)10-6-3-7-11-9;1-2-4-6-5-3-1;2*1-2/h1-2,4-5H,3,6-7H2;1-6H;2*1-2H3
InChIKeyNJAMQJIOEMWPHR-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.59
Rot. Bonds

About benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane

benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane (PubChem CID 159794832) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane.

Molecular Properties

Compound Namebenzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane
PubChem CID159794832
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namebenzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane
SMILESCC.CC.c1ccc2c(c1)OCCCO2.c1ccccc1
InChIInChI=1S/C9H10O2.C6H6.2C2H6/c1-2-5-9-8(4-1)10-6-3-7-11-9;1-2-4-6-5-3-1;2*1-2/h1-2,4-5H,3,6-7H2;1-6H;2*1-2H3
InChIKeyNJAMQJIOEMWPHR-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
4-methyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 11723155
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
3,4-dihydro-2H-chromene;ethane
CID 91076984
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624

Frequently Asked Questions

What is the IUPAC name of benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane?
The IUPAC name of benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane (CID 159794832) is benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane.
What is the SMILES notation for benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane?
The canonical SMILES for benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane is CC.CC.c1ccc2c(c1)OCCCO2.c1ccccc1.
What is the InChIKey of benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane?
The InChIKey is NJAMQJIOEMWPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C6H6.2C2H6/c1-2-5-9-8(4-1)10-6-3-7-11-9;1-2-4-6-5-3-1;2*1-2/h1-2,4-5H,3,6-7H2;1-6H;2*1-2H3.
What are the key properties of benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane?
benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane has a molecular weight of 288.43 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane is sourced from PubChem (CID 159794832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).