5-(2-methyl-3-phenylpropyl)octadecanoic acid

C28H48O2 — CID 70489744

IUPAC5-(2-methyl-3-phenylpropyl)octadecanoic acid
SMILESCCCCCCCCCCCCCC(CCCC(=O)O)CC(C)Cc1ccccc1
InChIInChI=1S/C28H48O2/c1-3-4-5-6-7-8-9-10-11-12-14-18-27(21-17-22-28(29)30)24-25(2)23-26-19-15-13-16-20-26/h13,15-16,19-20,25,27H,3-12,14,17-18,21-24H2,1-2H3,(H,29,30)
InChIKeyNNBKZWDFCQWKOC-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.83
Rot. Bonds20

About 5-(2-methyl-3-phenylpropyl)octadecanoic acid

5-(2-methyl-3-phenylpropyl)octadecanoic acid (PubChem CID 70489744) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 5-(2-methyl-3-phenylpropyl)octadecanoic acid.

Molecular Properties

Compound Name5-(2-methyl-3-phenylpropyl)octadecanoic acid
PubChem CID70489744
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name5-(2-methyl-3-phenylpropyl)octadecanoic acid
SMILESCCCCCCCCCCCCCC(CCCC(=O)O)CC(C)Cc1ccccc1
InChIInChI=1S/C28H48O2/c1-3-4-5-6-7-8-9-10-11-12-14-18-27(21-17-22-28(29)30)24-25(2)23-26-19-15-13-16-20-26/h13,15-16,19-20,25,27H,3-12,14,17-18,21-24H2,1-2H3,(H,29,30)
InChIKeyNNBKZWDFCQWKOC-UHFFFAOYSA-N
XLogP8.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.83
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

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2-benzyltetradecylbenzene
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3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
ethane;2-methylheptylbenzene
CID 142204161
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
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CID 87184650
(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
2-benzyloctadecan-1-ol
CID 67814123

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-3-phenylpropyl)octadecanoic acid?
The IUPAC name of 5-(2-methyl-3-phenylpropyl)octadecanoic acid (CID 70489744) is 5-(2-methyl-3-phenylpropyl)octadecanoic acid.
What is the SMILES notation for 5-(2-methyl-3-phenylpropyl)octadecanoic acid?
The canonical SMILES for 5-(2-methyl-3-phenylpropyl)octadecanoic acid is CCCCCCCCCCCCCC(CCCC(=O)O)CC(C)Cc1ccccc1.
What is the InChIKey of 5-(2-methyl-3-phenylpropyl)octadecanoic acid?
The InChIKey is NNBKZWDFCQWKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-3-4-5-6-7-8-9-10-11-12-14-18-27(21-17-22-28(29)30)24-25(2)23-26-19-15-13-16-20-26/h13,15-16,19-20,25,27H,3-12,14,17-18,21-24H2,1-2H3,(H,29,30).
What are the key properties of 5-(2-methyl-3-phenylpropyl)octadecanoic acid?
5-(2-methyl-3-phenylpropyl)octadecanoic acid has a molecular weight of 416.69 g/mol, XLogP of 8.83, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-3-phenylpropyl)octadecanoic acid is sourced from PubChem (CID 70489744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).