2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid

C21H28O6 — CID 121349040

IUPAC2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
SMILESCCC(CC(=O)O)(Cc1ccccc1)OC(=O)C1CCC(C)CC1C(=O)O
InChIInChI=1S/C21H28O6/c1-3-21(13-18(22)23,12-15-7-5-4-6-8-15)27-20(26)16-10-9-14(2)11-17(16)19(24)25/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGUSPCAGRIHDXHN-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.53
Rot. Bonds8

About 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid

2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid (PubChem CID 121349040) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
PubChem CID121349040
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
SMILESCCC(CC(=O)O)(Cc1ccccc1)OC(=O)C1CCC(C)CC1C(=O)O
InChIInChI=1S/C21H28O6/c1-3-21(13-18(22)23,12-15-7-5-4-6-8-15)27-20(26)16-10-9-14(2)11-17(16)19(24)25/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGUSPCAGRIHDXHN-UHFFFAOYSA-N
XLogP3.53
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid (CID 121349040) is 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid is CCC(CC(=O)O)(Cc1ccccc1)OC(=O)C1CCC(C)CC1C(=O)O.
What is the InChIKey of 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid?
The InChIKey is GUSPCAGRIHDXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-3-21(13-18(22)23,12-15-7-5-4-6-8-15)27-20(26)16-10-9-14(2)11-17(16)19(24)25/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid?
2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121349040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).