1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one

C27H38O3 — CID 11246875

IUPAC1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one
SMILESCC(CO)(CCCCC(=O)CCCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38O3/c1-26(21-28,23-13-5-3-6-14-23)19-11-9-17-25(30)18-10-12-20-27(2,22-29)24-15-7-4-8-16-24/h3-8,13-16,28-29H,9-12,17-22H2,1-2H3
InChIKeyOCDKZSIVJWVBQD-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.58
Rot. Bonds14

About 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one

1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one (PubChem CID 11246875) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one.

Molecular Properties

Compound Name1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one
PubChem CID11246875
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one
SMILESCC(CO)(CCCCC(=O)CCCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38O3/c1-26(21-28,23-13-5-3-6-14-23)19-11-9-17-25(30)18-10-12-20-27(2,22-29)24-15-7-4-8-16-24/h3-8,13-16,28-29H,9-12,17-22H2,1-2H3
InChIKeyOCDKZSIVJWVBQD-UHFFFAOYSA-N
XLogP5.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.58
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-2,12-dimethyl-2,12-diphenyltridecan-7-one?
The IUPAC name of 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one (CID 11246875) is 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one.
What is the SMILES notation for 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one?
The canonical SMILES for 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one is CC(CO)(CCCCC(=O)CCCCC(C)(CO)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one?
The InChIKey is OCDKZSIVJWVBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-26(21-28,23-13-5-3-6-14-23)19-11-9-17-25(30)18-10-12-20-27(2,22-29)24-15-7-4-8-16-24/h3-8,13-16,28-29H,9-12,17-22H2,1-2H3.
What are the key properties of 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one?
1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one has a molecular weight of 410.60 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-dihydroxy-2,12-dimethyl-2,12-diphenyltridecan-7-one is sourced from PubChem (CID 11246875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).