2-phenyl-2-propan-2-yloctadecanoic acid

C27H46O2 — CID 159693537

IUPAC2-phenyl-2-propan-2-yloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)(c1ccccc1)C(C)C
InChIInChI=1S/C27H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24(2)3,26(28)29)25-21-18-17-19-22-25/h17-19,21-22,24H,4-16,20,23H2,1-3H3,(H,28,29)
InChIKeyMWSFYTODDFTKME-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.54
Rot. Bonds18

About 2-phenyl-2-propan-2-yloctadecanoic acid

2-phenyl-2-propan-2-yloctadecanoic acid (PubChem CID 159693537) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 2-phenyl-2-propan-2-yloctadecanoic acid.

Molecular Properties

Compound Name2-phenyl-2-propan-2-yloctadecanoic acid
PubChem CID159693537
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name2-phenyl-2-propan-2-yloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)(c1ccccc1)C(C)C
InChIInChI=1S/C27H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24(2)3,26(28)29)25-21-18-17-19-22-25/h17-19,21-22,24H,4-16,20,23H2,1-3H3,(H,28,29)
InChIKeyMWSFYTODDFTKME-UHFFFAOYSA-N
XLogP8.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.54
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-phenyl-2-propan-2-yloctanamide
CID 141169465
2-nonyl-2-phenylpropanedioic acid
CID 70554602
2-methyl-2-phenyldecanoic acid
CID 154177551
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
2-methyl-2-phenylnonadecanoic acid
CID 140988291
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
2,3,3-trihydroxy-2-phenyloctadecanoic acid
CID 67655490
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
2,3-diethyl-2-phenyloctanoic acid
CID 175036838

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-propan-2-yloctadecanoic acid?
The IUPAC name of 2-phenyl-2-propan-2-yloctadecanoic acid (CID 159693537) is 2-phenyl-2-propan-2-yloctadecanoic acid.
What is the SMILES notation for 2-phenyl-2-propan-2-yloctadecanoic acid?
The canonical SMILES for 2-phenyl-2-propan-2-yloctadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)(c1ccccc1)C(C)C.
What is the InChIKey of 2-phenyl-2-propan-2-yloctadecanoic acid?
The InChIKey is MWSFYTODDFTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24(2)3,26(28)29)25-21-18-17-19-22-25/h17-19,21-22,24H,4-16,20,23H2,1-3H3,(H,28,29).
What are the key properties of 2-phenyl-2-propan-2-yloctadecanoic acid?
2-phenyl-2-propan-2-yloctadecanoic acid has a molecular weight of 402.66 g/mol, XLogP of 8.54, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-propan-2-yloctadecanoic acid is sourced from PubChem (CID 159693537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).