1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine

C16H17O2P — CID 123938498

IUPAC1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCC(C)(C)c1cccc2o[pH]oc3ccccc3c12
InChIInChI=1S/C16H17O2P/c1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-19-18-14/h4-10,19H,1-3H3
InChIKeyMGOMHHOMXJRTBZ-UHFFFAOYSA-N
MW272.28 g/mol
LogP5.63
Rot. Bonds

About 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine

1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 123938498) has the molecular formula C16H17O2P and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID123938498
Molecular FormulaC16H17O2P
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCC(C)(C)c1cccc2o[pH]oc3ccccc3c12
InChIInChI=1S/C16H17O2P/c1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-19-18-14/h4-10,19H,1-3H3
InChIKeyMGOMHHOMXJRTBZ-UHFFFAOYSA-N
XLogP5.63
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.28
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene;tungsten
CID 58591990
7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
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CID 175472927
CID 175472927
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine (CID 123938498) is 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine is CC(C)(C)c1cccc2o[pH]oc3ccccc3c12.
What is the InChIKey of 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is MGOMHHOMXJRTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O2P/c1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-19-18-14/h4-10,19H,1-3H3.
What are the key properties of 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 272.28 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 123938498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).