4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one

C15H24O3 — CID 100936118

IUPAC4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one
SMILESCC(=O)CC[C@@H](C1=CC(C)(O)CCC1=O)C(C)C
InChIInChI=1S/C15H24O3/c1-10(2)12(6-5-11(3)16)13-9-15(4,18)8-7-14(13)17/h9-10,12,18H,5-8H2,1-4H3/t12-,15?/m1/s1
InChIKeyZOEYQETWCHEROV-KEKZHRQWSA-N
MW252.35 g/mol
LogP2.67
Rot. Bonds5

About 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one

4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one (PubChem CID 100936118) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one
PubChem CID100936118
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one
SMILESCC(=O)CC[C@@H](C1=CC(C)(O)CCC1=O)C(C)C
InChIInChI=1S/C15H24O3/c1-10(2)12(6-5-11(3)16)13-9-15(4,18)8-7-14(13)17/h9-10,12,18H,5-8H2,1-4H3/t12-,15?/m1/s1
InChIKeyZOEYQETWCHEROV-KEKZHRQWSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one (CID 100936118) is 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one is CC(=O)CC[C@@H](C1=CC(C)(O)CCC1=O)C(C)C.
What is the InChIKey of 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one?
The InChIKey is ZOEYQETWCHEROV-KEKZHRQWSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)12(6-5-11(3)16)13-9-15(4,18)8-7-14(13)17/h9-10,12,18H,5-8H2,1-4H3/t12-,15?/m1/s1.
What are the key properties of 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one?
4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 100936118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).