(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate

C18H26O5 — CID 166563136

IUPAC(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC(OC(=O)O)C(C)C)cc1
InChIInChI=1S/C18H26O5/c1-11(2)10-14-6-8-15(9-7-14)13(5)16(19)22-17(12(3)4)23-18(20)21/h6-9,11-13,17H,10H2,1-5H3,(H,20,21)
InChIKeyGAVXFBDSUBMKJJ-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.21
Rot. Bonds7

About (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate

(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 166563136) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID166563136
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC(OC(=O)O)C(C)C)cc1
InChIInChI=1S/C18H26O5/c1-11(2)10-14-6-8-15(9-7-14)13(5)16(19)22-17(12(3)4)23-18(20)21/h6-9,11-13,17H,10H2,1-5H3,(H,20,21)
InChIKeyGAVXFBDSUBMKJJ-UHFFFAOYSA-N
XLogP4.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563144
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
1-acetyloxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 90141636
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
Ibuprofen (sodium)
CID 45052535
CID 175760114
CID 175760114
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141462539
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156

Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate (CID 166563136) is (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OC(OC(=O)O)C(C)C)cc1.
What is the InChIKey of (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is GAVXFBDSUBMKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-11(2)10-14-6-8-15(9-7-14)13(5)16(19)22-17(12(3)4)23-18(20)21/h6-9,11-13,17H,10H2,1-5H3,(H,20,21).
What are the key properties of (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate?
(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 322.40 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 166563136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).