9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one

C35H46O2 — CID 143917604

IUPAC9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one
SMILESCCCC(CCCCCCCC(=O)c1ccc(C(C)(C)C)cc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H46O2/c1-5-17-32(37-34(29-18-11-9-12-19-29)30-20-13-10-14-21-30)22-15-7-6-8-16-23-33(36)28-24-26-31(27-25-28)35(2,3)4/h9-14,18-21,24-27,32,34H,5-8,15-17,22-23H2,1-4H3
InChIKeyUSMFKQYGGUCGDX-UHFFFAOYSA-N
MW498.75 g/mol
LogP9.87
Rot. Bonds15

About 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one

9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one (PubChem CID 143917604) has the molecular formula C35H46O2 and a molecular weight of 498.75 g/mol. Its IUPAC name is 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one.

Molecular Properties

Compound Name9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one
PubChem CID143917604
Molecular FormulaC35H46O2
Molecular Weight498.75 g/mol
Exact Mass498.35
IUPAC Name9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one
SMILESCCCC(CCCCCCCC(=O)c1ccc(C(C)(C)C)cc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H46O2/c1-5-17-32(37-34(29-18-11-9-12-19-29)30-20-13-10-14-21-30)22-15-7-6-8-16-23-33(36)28-24-26-31(27-25-28)35(2,3)4/h9-14,18-21,24-27,32,34H,5-8,15-17,22-23H2,1-4H3
InChIKeyUSMFKQYGGUCGDX-UHFFFAOYSA-N
XLogP9.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
2-benzhydryloxyheptan-1-ol
CID 71337534
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
1-phenylheptadecan-1-one
CID 577626
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
CID 70440131
18-methyl-1-phenylnonadecan-1-one
CID 141198244
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1,15-diphenylpentadecane-1,15-dione
CID 159981687
6,6-diethoxy-1-phenylhexan-1-one
CID 141451964
6-methyl-1-phenylheptan-1-one
CID 64505975
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one?
The IUPAC name of 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one (CID 143917604) is 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one.
What is the SMILES notation for 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one?
The canonical SMILES for 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one is CCCC(CCCCCCCC(=O)c1ccc(C(C)(C)C)cc1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one?
The InChIKey is USMFKQYGGUCGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O2/c1-5-17-32(37-34(29-18-11-9-12-19-29)30-20-13-10-14-21-30)22-15-7-6-8-16-23-33(36)28-24-26-31(27-25-28)35(2,3)4/h9-14,18-21,24-27,32,34H,5-8,15-17,22-23H2,1-4H3.
What are the key properties of 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one?
9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one has a molecular weight of 498.75 g/mol, XLogP of 9.87, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one is sourced from PubChem (CID 143917604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).