1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one

C16H30O — CID 164950043

IUPAC1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one
SMILESCCCC(=O)C[C@H]1CCC[C@H](CC(C)(C)C)C1
InChIInChI=1S/C16H30O/c1-5-7-15(17)11-13-8-6-9-14(10-13)12-16(2,3)4/h13-14H,5-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyKNMYVUNCBILOAK-KBPBESRZSA-N
MW238.41 g/mol
LogP4.99
Rot. Bonds5

About 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one

1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one (PubChem CID 164950043) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one.

Molecular Properties

Compound Name1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one
PubChem CID164950043
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one
SMILESCCCC(=O)C[C@H]1CCC[C@H](CC(C)(C)C)C1
InChIInChI=1S/C16H30O/c1-5-7-15(17)11-13-8-6-9-14(10-13)12-16(2,3)4/h13-14H,5-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyKNMYVUNCBILOAK-KBPBESRZSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one?
The IUPAC name of 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one (CID 164950043) is 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one.
What is the SMILES notation for 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one?
The canonical SMILES for 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one is CCCC(=O)C[C@H]1CCC[C@H](CC(C)(C)C)C1.
What is the InChIKey of 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one?
The InChIKey is KNMYVUNCBILOAK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30O/c1-5-7-15(17)11-13-8-6-9-14(10-13)12-16(2,3)4/h13-14H,5-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one?
1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one has a molecular weight of 238.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-(2,2-dimethylpropyl)cyclohexyl]pentan-2-one is sourced from PubChem (CID 164950043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).