(2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one

C14H24O2 — CID 11085451

IUPAC(2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one
SMILESCC(=O)CC[C@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C14H24O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12-,13+/m0/s1
InChIKeyHFYPDKJHTWHBIY-WCFLWFBJSA-N
MW224.34 g/mol
LogP3.24
Rot. Bonds4

About (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one

(2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one (PubChem CID 11085451) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one
PubChem CID11085451
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one
SMILESCC(=O)CC[C@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C14H24O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12-,13+/m0/s1
InChIKeyHFYPDKJHTWHBIY-WCFLWFBJSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Menthone
CID 26447
(+)-Isomenthone
CID 70962
p-Menthan-3-one
CID 6986
Isomenthone, (+-)-
CID 6432469
2-sec-Butyl cyclohexanone
CID 61771
(+)-Menthone
CID 443159
Cyclohexanone, 2-methyl-5-(1-methylethyl)-
CID 10362
Carvomenthone
CID 10997258
(2S,5S)-2-Methyl-5-(1-methylethyl)cyclohexanone
CID 6432474
4-(2,6,6-Trimethylcyclohexyl)butan-2-one
CID 110787
2-Isopropylcyclohexan-1-one
CID 70490
3-(Propan-2-yl)cyclohexan-1-one
CID 530253

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one (CID 11085451) is (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one is CC(=O)CC[C@H]1C(=O)[C@H](C(C)C)CC[C@@H]1C.
What is the InChIKey of (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one?
The InChIKey is HFYPDKJHTWHBIY-WCFLWFBJSA-N. The full InChI is InChI=1S/C14H24O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12-,13+/m0/s1.
What are the key properties of (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one?
(2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 11085451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).