1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one

C22H36O3 — CID 11462198

IUPAC1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
SMILESCC(C)(CO)CCCCC(=O)CCCCC(C)(CO)c1ccccc1
InChIInChI=1S/C22H36O3/c1-21(2,17-23)15-9-7-13-20(25)14-8-10-16-22(3,18-24)19-11-5-4-6-12-19/h4-6,11-12,23-24H,7-10,13-18H2,1-3H3
InChIKeySLICVXSQFVFRGW-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.64
Rot. Bonds13

About 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one

1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one (PubChem CID 11462198) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one.

Molecular Properties

Compound Name1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
PubChem CID11462198
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
SMILESCC(C)(CO)CCCCC(=O)CCCCC(C)(CO)c1ccccc1
InChIInChI=1S/C22H36O3/c1-21(2,17-23)15-9-7-13-20(25)14-8-10-16-22(3,18-24)19-11-5-4-6-12-19/h4-6,11-12,23-24H,7-10,13-18H2,1-3H3
InChIKeySLICVXSQFVFRGW-UHFFFAOYSA-N
XLogP4.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one?
The IUPAC name of 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one (CID 11462198) is 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one.
What is the SMILES notation for 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one?
The canonical SMILES for 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one is CC(C)(CO)CCCCC(=O)CCCCC(C)(CO)c1ccccc1.
What is the InChIKey of 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one?
The InChIKey is SLICVXSQFVFRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-21(2,17-23)15-9-7-13-20(25)14-8-10-16-22(3,18-24)19-11-5-4-6-12-19/h4-6,11-12,23-24H,7-10,13-18H2,1-3H3.
What are the key properties of 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one?
1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one has a molecular weight of 348.53 g/mol, XLogP of 4.64, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one is sourced from PubChem (CID 11462198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).