1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one

C64H100O6 — CID 141288238

IUPAC1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one
SMILESCCCCCCCCCCCCC(C)(O)C(=O)c1ccc(C(c2ccc(C(=O)C(C)(O)CCCCCCCCCCCC)cc2)c2ccc(C(=O)C(C)(O)CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C64H100O6/c1-7-10-13-16-19-22-25-28-31-34-49-62(4,68)59(65)55-43-37-52(38-44-55)58(53-39-45-56(46-40-53)60(66)63(5,69)50-35-32-29-26-23-20-17-14-11-8-2)54-41-47-57(48-42-54)61(67)64(6,70)51-36-33-30-27-24-21-18-15-12-9-3/h37-48,58,68-70H,7-36,49-51H2,1-6H3
InChIKeyYQEWDISCTAYILX-UHFFFAOYSA-N
MW965.50 g/mol
LogP17.60
Rot. Bonds42

About 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one

1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one (PubChem CID 141288238) has the molecular formula C64H100O6 and a molecular weight of 965.50 g/mol. Its IUPAC name is 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one.

Molecular Properties

Compound Name1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one
PubChem CID141288238
Molecular FormulaC64H100O6
Molecular Weight965.50 g/mol
Exact Mass964.75
IUPAC Name1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one
SMILESCCCCCCCCCCCCC(C)(O)C(=O)c1ccc(C(c2ccc(C(=O)C(C)(O)CCCCCCCCCCCC)cc2)c2ccc(C(=O)C(C)(O)CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C64H100O6/c1-7-10-13-16-19-22-25-28-31-34-49-62(4,68)59(65)55-43-37-52(38-44-55)58(53-39-45-56(46-40-53)60(66)63(5,69)50-35-32-29-26-23-20-17-14-11-8-2)54-41-47-57(48-42-54)61(67)64(6,70)51-36-33-30-27-24-21-18-15-12-9-3/h37-48,58,68-70H,7-36,49-51H2,1-6H3
InChIKeyYQEWDISCTAYILX-UHFFFAOYSA-N
XLogP17.60
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.50
LogP ≤ 517.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one with MolForge

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Related Compounds

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1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
1,3-dihydroxy-3-methylnonan-2-one
CID 13486012
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2,2-diamino-1-phenyldecan-1-one
CID 67896103

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one?
The IUPAC name of 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one (CID 141288238) is 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one.
What is the SMILES notation for 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one?
The canonical SMILES for 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one is CCCCCCCCCCCCC(C)(O)C(=O)c1ccc(C(c2ccc(C(=O)C(C)(O)CCCCCCCCCCCC)cc2)c2ccc(C(=O)C(C)(O)CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one?
The InChIKey is YQEWDISCTAYILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100O6/c1-7-10-13-16-19-22-25-28-31-34-49-62(4,68)59(65)55-43-37-52(38-44-55)58(53-39-45-56(46-40-53)60(66)63(5,69)50-35-32-29-26-23-20-17-14-11-8-2)54-41-47-57(48-42-54)61(67)64(6,70)51-36-33-30-27-24-21-18-15-12-9-3/h37-48,58,68-70H,7-36,49-51H2,1-6H3.
What are the key properties of 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one?
1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one has a molecular weight of 965.50 g/mol, XLogP of 17.60, 42 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one is sourced from PubChem (CID 141288238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).