16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol

C31H48O3 — CID 70661516

IUPAC16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
SMILESCOCC(C)(CCCCCC(O)CCCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H48O3/c1-30(24-25-32,27-16-8-4-9-17-27)22-14-6-12-20-29(33)21-13-7-15-23-31(2,26-34-3)28-18-10-5-11-19-28/h4-5,8-11,16-19,29,32-33H,6-7,12-15,20-26H2,1-3H3
InChIKeyDVWYOYCBTLTIRV-UHFFFAOYSA-N
MW468.72 g/mol
LogP7.19
Rot. Bonds18

About 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol

16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol (PubChem CID 70661516) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol.

Molecular Properties

Compound Name16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
PubChem CID70661516
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
SMILESCOCC(C)(CCCCCC(O)CCCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H48O3/c1-30(24-25-32,27-16-8-4-9-17-27)22-14-6-12-20-29(33)21-13-7-15-23-31(2,26-34-3)28-18-10-5-11-19-28/h4-5,8-11,16-19,29,32-33H,6-7,12-15,20-26H2,1-3H3
InChIKeyDVWYOYCBTLTIRV-UHFFFAOYSA-N
XLogP7.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 57.19
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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Related Compounds

3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
CID 59660113
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol
CID 58097515
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
4-methyl-4-phenylheptan-1-ol
CID 90978334
(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
CID 59660096
3,3,15,15-tetramethylheptadecane-1,9,17-triol
CID 59660187
[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid
CID 59660179
4-methoxy-3-(methylamino)-3-phenylbutan-1-ol
CID 103466320
6-phenylheptane-1,6-diol
CID 11310303

Frequently Asked Questions

What is the IUPAC name of 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol?
The IUPAC name of 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol (CID 70661516) is 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol.
What is the SMILES notation for 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol?
The canonical SMILES for 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol is COCC(C)(CCCCCC(O)CCCCCC(C)(CCO)c1ccccc1)c1ccccc1.
What is the InChIKey of 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol?
The InChIKey is DVWYOYCBTLTIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3/c1-30(24-25-32,27-16-8-4-9-17-27)22-14-6-12-20-29(33)21-13-7-15-23-31(2,26-34-3)28-18-10-5-11-19-28/h4-5,8-11,16-19,29,32-33H,6-7,12-15,20-26H2,1-3H3.
What are the key properties of 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol?
16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol has a molecular weight of 468.72 g/mol, XLogP of 7.19, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol is sourced from PubChem (CID 70661516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).