bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one

C16H25NO2 — CID 21485623

IUPACbicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one
SMILESCCCC(=O)CCN(CC)CC.Oc1ccc2cc1-2
InChIInChI=1S/C10H21NO.C6H4O/c1-4-7-10(12)8-9-11(5-2)6-3;7-6-2-1-4-3-5(4)6/h4-9H2,1-3H3;1-3,7H
InChIKeyPTKLYPBTUDNYLW-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.46
Rot. Bonds7

About bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one

bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one (PubChem CID 21485623) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one
PubChem CID21485623
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namebicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one
SMILESCCCC(=O)CCN(CC)CC.Oc1ccc2cc1-2
InChIInChI=1S/C10H21NO.C6H4O/c1-4-7-10(12)8-9-11(5-2)6-3;7-6-2-1-4-3-5(4)6/h4-9H2,1-3H3;1-3,7H
InChIKeyPTKLYPBTUDNYLW-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one?
The IUPAC name of bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one (CID 21485623) is bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one.
What is the SMILES notation for bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one?
The canonical SMILES for bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one is CCCC(=O)CCN(CC)CC.Oc1ccc2cc1-2.
What is the InChIKey of bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one?
The InChIKey is PTKLYPBTUDNYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO.C6H4O/c1-4-7-10(12)8-9-11(5-2)6-3;7-6-2-1-4-3-5(4)6/h4-9H2,1-3H3;1-3,7H.
What are the key properties of bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one?
bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one has a molecular weight of 263.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;1-(diethylamino)hexan-3-one is sourced from PubChem (CID 21485623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).