trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one

C9H16O2 — CID 130906180

IUPACtrans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one
SMILESCO[C@]1(C)CC(=O)C[C@@H](C)C1
InChIInChI=1S/C9H16O2/c1-7-4-8(10)6-9(2,5-7)11-3/h7H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyVRWJSBJPZAMQFL-APPZFPTMSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds1

About trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one

trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one (PubChem CID 130906180) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one
PubChem CID130906180
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametrans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one
SMILESCO[C@]1(C)CC(=O)C[C@@H](C)C1
InChIInChI=1S/C9H16O2/c1-7-4-8(10)6-9(2,5-7)11-3/h7H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyVRWJSBJPZAMQFL-APPZFPTMSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one (CID 130906180) is trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one is CO[C@]1(C)CC(=O)C[C@@H](C)C1.
What is the InChIKey of trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one?
The InChIKey is VRWJSBJPZAMQFL-APPZFPTMSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-4-8(10)6-9(2,5-7)11-3/h7H,4-6H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one?
trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 130906180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).