2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid

C51H86O2 — CID 175007618

IUPAC2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid
SMILESCCCCCCCCCCCCCCc1cc(C(C)(C)C)cc(C(C)(C(=O)O)c2cc(CCCCCCCCCCCCCC)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C51H86O2/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-42-36-44(49(3,4)5)40-46(38-42)51(9,48(52)53)47-39-43(37-45(41-47)50(6,7)8)35-33-31-29-27-25-23-21-19-17-15-13-11-2/h36-41H,10-35H2,1-9H3,(H,52,53)
InChIKeySPYOIMIJYWMUIL-UHFFFAOYSA-N
MW731.25 g/mol
LogP16.16
Rot. Bonds29

About 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid

2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid (PubChem CID 175007618) has the molecular formula C51H86O2 and a molecular weight of 731.25 g/mol. Its IUPAC name is 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid
PubChem CID175007618
Molecular FormulaC51H86O2
Molecular Weight731.25 g/mol
Exact Mass730.66
IUPAC Name2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid
SMILESCCCCCCCCCCCCCCc1cc(C(C)(C)C)cc(C(C)(C(=O)O)c2cc(CCCCCCCCCCCCCC)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C51H86O2/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-42-36-44(49(3,4)5)40-46(38-42)51(9,48(52)53)47-39-43(37-45(41-47)50(6,7)8)35-33-31-29-27-25-23-21-19-17-15-13-11-2/h36-41H,10-35H2,1-9H3,(H,52,53)
InChIKeySPYOIMIJYWMUIL-UHFFFAOYSA-N
XLogP16.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.25
LogP ≤ 516.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibutyl-3-tert-butylbenzene
CID 140589363
3,5-dihexylbenzoic acid
CID 141246135
2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid
CID 69306762
1-tert-butyl-3-nitro-5-pentylbenzene
CID 70646224
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
3,5-ditert-butyl-2-hexadecylbenzoic acid
CID 151121985
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1-tert-butyl-4-undecylbenzene
CID 162402478
2-(3,5-dihexylphenyl)acetate
CID 140700736
2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid
CID 21388414
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid?
The IUPAC name of 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid (CID 175007618) is 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid.
What is the SMILES notation for 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid?
The canonical SMILES for 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid is CCCCCCCCCCCCCCc1cc(C(C)(C)C)cc(C(C)(C(=O)O)c2cc(CCCCCCCCCCCCCC)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid?
The InChIKey is SPYOIMIJYWMUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H86O2/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-42-36-44(49(3,4)5)40-46(38-42)51(9,48(52)53)47-39-43(37-45(41-47)50(6,7)8)35-33-31-29-27-25-23-21-19-17-15-13-11-2/h36-41H,10-35H2,1-9H3,(H,52,53).
What are the key properties of 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid?
2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid has a molecular weight of 731.25 g/mol, XLogP of 16.16, 29 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid is sourced from PubChem (CID 175007618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).