2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one

C35H50O5 — CID 23431421

IUPAC2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one
SMILESCC(CCCCC(=O)CCCCC(C)(OC1CCCCO1)c1ccccc1)(OC1CCCCO1)c1ccccc1
InChIInChI=1S/C35H50O5/c1-34(29-17-5-3-6-18-29,39-32-23-11-15-27-37-32)25-13-9-21-31(36)22-10-14-26-35(2,30-19-7-4-8-20-30)40-33-24-12-16-28-38-33/h3-8,17-20,32-33H,9-16,21-28H2,1-2H3
InChIKeyPBALLEFAPBGHMM-UHFFFAOYSA-N
MW550.78 g/mol
LogP8.59
Rot. Bonds16

About 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one

2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one (PubChem CID 23431421) has the molecular formula C35H50O5 and a molecular weight of 550.78 g/mol. Its IUPAC name is 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one.

Molecular Properties

Compound Name2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one
PubChem CID23431421
Molecular FormulaC35H50O5
Molecular Weight550.78 g/mol
Exact Mass550.37
IUPAC Name2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one
SMILESCC(CCCCC(=O)CCCCC(C)(OC1CCCCO1)c1ccccc1)(OC1CCCCO1)c1ccccc1
InChIInChI=1S/C35H50O5/c1-34(29-17-5-3-6-18-29,39-32-23-11-15-27-37-32)25-13-9-21-31(36)22-10-14-26-35(2,30-19-7-4-8-20-30)40-33-24-12-16-28-38-33/h3-8,17-20,32-33H,9-16,21-28H2,1-2H3
InChIKeyPBALLEFAPBGHMM-UHFFFAOYSA-N
XLogP8.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one?
The IUPAC name of 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one (CID 23431421) is 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one.
What is the SMILES notation for 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one?
The canonical SMILES for 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one is CC(CCCCC(=O)CCCCC(C)(OC1CCCCO1)c1ccccc1)(OC1CCCCO1)c1ccccc1.
What is the InChIKey of 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one?
The InChIKey is PBALLEFAPBGHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O5/c1-34(29-17-5-3-6-18-29,39-32-23-11-15-27-37-32)25-13-9-21-31(36)22-10-14-26-35(2,30-19-7-4-8-20-30)40-33-24-12-16-28-38-33/h3-8,17-20,32-33H,9-16,21-28H2,1-2H3.
What are the key properties of 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one?
2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one has a molecular weight of 550.78 g/mol, XLogP of 8.59, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(oxan-2-yloxy)-2,12-diphenyltridecan-7-one is sourced from PubChem (CID 23431421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).