2-phenoxybicyclo[5.5.5]heptadecan-3-one

C23H34O2 — CID 91112436

IUPAC2-phenoxybicyclo[5.5.5]heptadecan-3-one
SMILESO=C1CCCC2CCCCCC(CCCCC2)C1Oc1ccccc1
InChIInChI=1S/C23H34O2/c24-22-18-10-13-19-11-4-1-6-14-20(15-7-2-5-12-19)23(22)25-21-16-8-3-9-17-21/h3,8-9,16-17,19-20,23H,1-2,4-7,10-15,18H2
InChIKeyGQDWHKXRNKEMMP-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.33
Rot. Bonds2

About 2-phenoxybicyclo[5.5.5]heptadecan-3-one

2-phenoxybicyclo[5.5.5]heptadecan-3-one (PubChem CID 91112436) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-phenoxybicyclo[5.5.5]heptadecan-3-one.

Molecular Properties

Compound Name2-phenoxybicyclo[5.5.5]heptadecan-3-one
PubChem CID91112436
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name2-phenoxybicyclo[5.5.5]heptadecan-3-one
SMILESO=C1CCCC2CCCCCC(CCCCC2)C1Oc1ccccc1
InChIInChI=1S/C23H34O2/c24-22-18-10-13-19-11-4-1-6-14-20(15-7-2-5-12-19)23(22)25-21-16-8-3-9-17-21/h3,8-9,16-17,19-20,23H,1-2,4-7,10-15,18H2
InChIKeyGQDWHKXRNKEMMP-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxybicyclo[5.5.5]heptadecan-3-one?
The IUPAC name of 2-phenoxybicyclo[5.5.5]heptadecan-3-one (CID 91112436) is 2-phenoxybicyclo[5.5.5]heptadecan-3-one.
What is the SMILES notation for 2-phenoxybicyclo[5.5.5]heptadecan-3-one?
The canonical SMILES for 2-phenoxybicyclo[5.5.5]heptadecan-3-one is O=C1CCCC2CCCCCC(CCCCC2)C1Oc1ccccc1.
What is the InChIKey of 2-phenoxybicyclo[5.5.5]heptadecan-3-one?
The InChIKey is GQDWHKXRNKEMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c24-22-18-10-13-19-11-4-1-6-14-20(15-7-2-5-12-19)23(22)25-21-16-8-3-9-17-21/h3,8-9,16-17,19-20,23H,1-2,4-7,10-15,18H2.
What are the key properties of 2-phenoxybicyclo[5.5.5]heptadecan-3-one?
2-phenoxybicyclo[5.5.5]heptadecan-3-one has a molecular weight of 342.52 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxybicyclo[5.5.5]heptadecan-3-one is sourced from PubChem (CID 91112436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).