(4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid

C15H22O3 — CID 15558836

IUPAC(4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid
SMILESCC(C)=CC(=O)C[C@H](C)[C@H]1CC=C(C(=O)O)CC1
InChIInChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,8,11-12H,4-5,7,9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyCUUFUIWPYJIJGQ-RYUDHWBXSA-N
MW250.34 g/mol
LogP3.36
Rot. Bonds5

About (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid

(4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid (PubChem CID 15558836) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid
PubChem CID15558836
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid
SMILESCC(C)=CC(=O)C[C@H](C)[C@H]1CC=C(C(=O)O)CC1
InChIInChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,8,11-12H,4-5,7,9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyCUUFUIWPYJIJGQ-RYUDHWBXSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Perillic Acid
CID 1256
Artemisinic Acid
CID 10922465
12-Oxo-phytodienoic acid
CID 5280411
(S)-Oleuropeic acid
CID 12313716
9s,13r-12-Oxophytodienoic Acid
CID 14037063
Oleuropeic acid
CID 188320
Pechueloic Acid
CID 24094149
12-Oxophytodienoic acid
CID 10334541
(S)-(-)-Perillic acid
CID 2724160
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
Perillic Acid (-)
CID 5702197
Tessaric Acid
CID 14527134

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid (CID 15558836) is (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-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-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid?
The InChIKey is CUUFUIWPYJIJGQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,8,11-12H,4-5,7,9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid?
(4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15558836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).