(2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one

C14H24O2 — CID 135031313

IUPAC(2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one
SMILESCC[C@@]1(CCC(=O)C(C)C)CCCCC1=O
InChIInChI=1S/C14H24O2/c1-4-14(9-6-5-7-13(14)16)10-8-12(15)11(2)3/h11H,4-10H2,1-3H3/t14-/m0/s1
InChIKeyQUABYQXJWMWSFQ-AWEZNQCLSA-N
MW224.34 g/mol
LogP3.53
Rot. Bonds5

About (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one

(2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one (PubChem CID 135031313) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one
PubChem CID135031313
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one
SMILESCC[C@@]1(CCC(=O)C(C)C)CCCCC1=O
InChIInChI=1S/C14H24O2/c1-4-14(9-6-5-7-13(14)16)10-8-12(15)11(2)3/h11H,4-10H2,1-3H3/t14-/m0/s1
InChIKeyQUABYQXJWMWSFQ-AWEZNQCLSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,5-Trimethylcyclohexanone
CID 13398
4-tert-Butylcyclohexanone
CID 7392
2-sec-Butyl cyclohexanone
CID 61771
2,2,6-Trimethylcyclohexanone
CID 17000
Dimedone
CID 31358
4-Propylcyclohexanone
CID 142482
4-tert-Pentylcyclohexanone
CID 27941
3,5,5-Trimethyl-1,2-cyclohexanedione
CID 93772
2,2,6-Trimethylcyclohexane-1,4-dione
CID 30181
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
2-[(4,4-Dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 346140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one?
The IUPAC name of (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one (CID 135031313) is (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one is CC[C@@]1(CCC(=O)C(C)C)CCCCC1=O.
What is the InChIKey of (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one?
The InChIKey is QUABYQXJWMWSFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-14(9-6-5-7-13(14)16)10-8-12(15)11(2)3/h11H,4-10H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one?
(2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one is sourced from PubChem (CID 135031313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).