(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid

C15H24O3 — CID 25200652

IUPAC(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC=C(C(=O)O)CC1
InChIInChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyXPXCWUPURKUWHC-NEPJUHHUSA-N
MW252.35 g/mol
LogP3.44
Rot. Bonds6

About (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid

(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid (PubChem CID 25200652) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid
PubChem CID25200652
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC=C(C(=O)O)CC1
InChIInChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyXPXCWUPURKUWHC-NEPJUHHUSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid (CID 25200652) is (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid is CC(C)CC(=O)C[C@@H](C)[C@H]1CC=C(C(=O)O)CC1.
What is the InChIKey of (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid?
The InChIKey is XPXCWUPURKUWHC-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid?
(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 25200652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).