1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one

C15H26O2 — CID 116707982

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one
SMILESCCCC(OCC)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C15H26O2/c1-3-5-15(17-4-2)14(16)10-13-9-11-6-7-12(13)8-11/h11-13,15H,3-10H2,1-2H3
InChIKeyYVUZBWUTUJOHJP-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.59
Rot. Bonds7

About 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one (PubChem CID 116707982) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one
PubChem CID116707982
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one
SMILESCCCC(OCC)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C15H26O2/c1-3-5-15(17-4-2)14(16)10-13-9-11-6-7-12(13)8-11/h11-13,15H,3-10H2,1-2H3
InChIKeyYVUZBWUTUJOHJP-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one (CID 116707982) is 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one is CCCC(OCC)C(=O)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one?
The InChIKey is YVUZBWUTUJOHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-3-5-15(17-4-2)14(16)10-13-9-11-6-7-12(13)8-11/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one is sourced from PubChem (CID 116707982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).