2,3-diethyl-2-phenyloctanoic acid

C18H28O2 — CID 175036838

IUPAC2,3-diethyl-2-phenyloctanoic acid
SMILESCCCCCC(CC)C(CC)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H28O2/c1-4-7-9-12-15(5-2)18(6-3,17(19)20)16-13-10-8-11-14-16/h8,10-11,13-15H,4-7,9,12H2,1-3H3,(H,19,20)
InChIKeyRBJYKANPBPSMHN-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.03
Rot. Bonds9

About 2,3-diethyl-2-phenyloctanoic acid

2,3-diethyl-2-phenyloctanoic acid (PubChem CID 175036838) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2,3-diethyl-2-phenyloctanoic acid.

Molecular Properties

Compound Name2,3-diethyl-2-phenyloctanoic acid
PubChem CID175036838
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2,3-diethyl-2-phenyloctanoic acid
SMILESCCCCCC(CC)C(CC)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H28O2/c1-4-7-9-12-15(5-2)18(6-3,17(19)20)16-13-10-8-11-14-16/h8,10-11,13-15H,4-7,9,12H2,1-3H3,(H,19,20)
InChIKeyRBJYKANPBPSMHN-UHFFFAOYSA-N
XLogP5.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.03
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

(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
2-phenyl-2-propan-2-yloctadecanoic acid
CID 159693537
3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane
CID 143472526
(2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid
CID 134957899
7-butyl-9-ethyl-8-phenylhexadecan-8-amine
CID 71195248
2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
3-ethyl-2-methyl-2-phenylpentanoic acid
CID 158698282
3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid
CID 175202961
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
4-[phenyl(dipropoxy)methyl]dodecanoic acid
CID 151517898

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-2-phenyloctanoic acid?
The IUPAC name of 2,3-diethyl-2-phenyloctanoic acid (CID 175036838) is 2,3-diethyl-2-phenyloctanoic acid.
What is the SMILES notation for 2,3-diethyl-2-phenyloctanoic acid?
The canonical SMILES for 2,3-diethyl-2-phenyloctanoic acid is CCCCCC(CC)C(CC)(C(=O)O)c1ccccc1.
What is the InChIKey of 2,3-diethyl-2-phenyloctanoic acid?
The InChIKey is RBJYKANPBPSMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-7-9-12-15(5-2)18(6-3,17(19)20)16-13-10-8-11-14-16/h8,10-11,13-15H,4-7,9,12H2,1-3H3,(H,19,20).
What are the key properties of 2,3-diethyl-2-phenyloctanoic acid?
2,3-diethyl-2-phenyloctanoic acid has a molecular weight of 276.42 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-2-phenyloctanoic acid is sourced from PubChem (CID 175036838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).