5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid

C35H62O2 — CID 174980578

IUPAC5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid
SMILESCCCCCCCCCCCCCC(C(C(CC(=O)O)c1ccccc1)C(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H62O2/c1-9-11-12-13-14-15-16-17-18-19-23-26-31(35(6,7)8)33(30(10-2)34(3,4)5)29(27-32(36)37)28-24-21-20-22-25-28/h20-22,24-25,29-31,33H,9-19,23,26-27H2,1-8H3,(H,36,37)
InChIKeyLRNBHEGMASBNNR-UHFFFAOYSA-N
MW514.88 g/mol
LogP11.30
Rot. Bonds19

About 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid

5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid (PubChem CID 174980578) has the molecular formula C35H62O2 and a molecular weight of 514.88 g/mol. Its IUPAC name is 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid.

Molecular Properties

Compound Name5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid
PubChem CID174980578
Molecular FormulaC35H62O2
Molecular Weight514.88 g/mol
Exact Mass514.47
IUPAC Name5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid
SMILESCCCCCCCCCCCCCC(C(C(CC(=O)O)c1ccccc1)C(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H62O2/c1-9-11-12-13-14-15-16-17-18-19-23-26-31(35(6,7)8)33(30(10-2)34(3,4)5)29(27-32(36)37)28-24-21-20-22-25-28/h20-22,24-25,29-31,33H,9-19,23,26-27H2,1-8H3,(H,36,37)
InChIKeyLRNBHEGMASBNNR-UHFFFAOYSA-N
XLogP11.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 511.30
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

2-methyl-3-(1-phenylpropyl)nonadecan-2-amine
CID 3015480
3,4-diphenylhexanoic acid
CID 153127747
4-methyl-3-phenylpentanoic acid
CID 3249521
3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid
CID 54072921
2-phenyloctadecanoyl chloride
CID 154195260
2-phenyloctadecanoate
CID 22742145
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
2-methyl-3-phenylpentadecanethioic S-acid
CID 88687395
(5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate
CID 172702658
1-phenyloctylcarbamic acid
CID 90271204
11-phenyloctadecanoic acid
CID 101320092
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid?
The IUPAC name of 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid (CID 174980578) is 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid.
What is the SMILES notation for 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid?
The canonical SMILES for 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid is CCCCCCCCCCCCCC(C(C(CC(=O)O)c1ccccc1)C(CC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid?
The InChIKey is LRNBHEGMASBNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O2/c1-9-11-12-13-14-15-16-17-18-19-23-26-31(35(6,7)8)33(30(10-2)34(3,4)5)29(27-32(36)37)28-24-21-20-22-25-28/h20-22,24-25,29-31,33H,9-19,23,26-27H2,1-8H3,(H,36,37).
What are the key properties of 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid?
5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid has a molecular weight of 514.88 g/mol, XLogP of 11.30, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(2,2-dimethylpentan-3-yl)-3-phenyloctadecanoic acid is sourced from PubChem (CID 174980578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).