10,10-di(propan-2-yloxy)phenanthren-9-one

C20H22O3 — CID 13402109

IUPAC10,10-di(propan-2-yloxy)phenanthren-9-one
SMILESCC(C)OC1(OC(C)C)C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H22O3/c1-13(2)22-20(23-14(3)4)18-12-8-7-10-16(18)15-9-5-6-11-17(15)19(20)21/h5-14H,1-4H3
InChIKeyMTMRFANQJVIDLD-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.55
Rot. Bonds4

About 10,10-di(propan-2-yloxy)phenanthren-9-one

10,10-di(propan-2-yloxy)phenanthren-9-one (PubChem CID 13402109) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 10,10-di(propan-2-yloxy)phenanthren-9-one.

Molecular Properties

Compound Name10,10-di(propan-2-yloxy)phenanthren-9-one
PubChem CID13402109
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name10,10-di(propan-2-yloxy)phenanthren-9-one
SMILESCC(C)OC1(OC(C)C)C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H22O3/c1-13(2)22-20(23-14(3)4)18-12-8-7-10-16(18)15-9-5-6-11-17(15)19(20)21/h5-14H,1-4H3
InChIKeyMTMRFANQJVIDLD-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-di(propan-2-yloxy)phenanthren-9-one?
The IUPAC name of 10,10-di(propan-2-yloxy)phenanthren-9-one (CID 13402109) is 10,10-di(propan-2-yloxy)phenanthren-9-one.
What is the SMILES notation for 10,10-di(propan-2-yloxy)phenanthren-9-one?
The canonical SMILES for 10,10-di(propan-2-yloxy)phenanthren-9-one is CC(C)OC1(OC(C)C)C(=O)c2ccccc2-c2ccccc21.
What is the InChIKey of 10,10-di(propan-2-yloxy)phenanthren-9-one?
The InChIKey is MTMRFANQJVIDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-13(2)22-20(23-14(3)4)18-12-8-7-10-16(18)15-9-5-6-11-17(15)19(20)21/h5-14H,1-4H3.
What are the key properties of 10,10-di(propan-2-yloxy)phenanthren-9-one?
10,10-di(propan-2-yloxy)phenanthren-9-one has a molecular weight of 310.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-di(propan-2-yloxy)phenanthren-9-one is sourced from PubChem (CID 13402109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).