2-ethoxycarbonyl-7-phenyloctanoic acid

C17H24O4 — CID 54027048

IUPAC2-ethoxycarbonyl-7-phenyloctanoic acid
SMILESCCOC(=O)C(CCCCC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C17H24O4/c1-3-21-17(20)15(16(18)19)12-8-7-9-13(2)14-10-5-4-6-11-14/h4-6,10-11,13,15H,3,7-9,12H2,1-2H3,(H,18,19)
InChIKeyLCXUNTUBOLAADP-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.61
Rot. Bonds9

About 2-ethoxycarbonyl-7-phenyloctanoic acid

2-ethoxycarbonyl-7-phenyloctanoic acid (PubChem CID 54027048) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-ethoxycarbonyl-7-phenyloctanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-7-phenyloctanoic acid
PubChem CID54027048
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-ethoxycarbonyl-7-phenyloctanoic acid
SMILESCCOC(=O)C(CCCCC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C17H24O4/c1-3-21-17(20)15(16(18)19)12-8-7-9-13(2)14-10-5-4-6-11-14/h4-6,10-11,13,15H,3,7-9,12H2,1-2H3,(H,18,19)
InChIKeyLCXUNTUBOLAADP-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
5-phenylhexyl hexanoate
CID 101292580
ethyl (2S)-2-phenylpropanoate
CID 7204861
2-ethoxycarbonyl-6-hydroxyhexanoic acid
CID 54281479
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
3-phenylbutyl pentanoate
CID 101292557
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
pentan-2-ylbenzene
CID 17627

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-7-phenyloctanoic acid?
The IUPAC name of 2-ethoxycarbonyl-7-phenyloctanoic acid (CID 54027048) is 2-ethoxycarbonyl-7-phenyloctanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-7-phenyloctanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-7-phenyloctanoic acid is CCOC(=O)C(CCCCC(C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-7-phenyloctanoic acid?
The InChIKey is LCXUNTUBOLAADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-21-17(20)15(16(18)19)12-8-7-9-13(2)14-10-5-4-6-11-14/h4-6,10-11,13,15H,3,7-9,12H2,1-2H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-7-phenyloctanoic acid?
2-ethoxycarbonyl-7-phenyloctanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-7-phenyloctanoic acid is sourced from PubChem (CID 54027048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).