5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one

C15H26O2 — CID 10105634

IUPAC5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one
SMILESC=C(CC[C@@H]1C(C)(C)CCC[C@]1(C)O)C(C)=O
InChIInChI=1S/C15H26O2/c1-11(12(2)16)7-8-13-14(3,4)9-6-10-15(13,5)17/h13,17H,1,6-10H2,2-5H3/t13-,15+/m1/s1
InChIKeyURVNWRGNXHDYNR-HIFRSBDPSA-N
MW238.37 g/mol
LogP3.49
Rot. Bonds4

About 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one

5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one (PubChem CID 10105634) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one.

Molecular Properties

Compound Name5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one
PubChem CID10105634
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one
SMILESC=C(CC[C@@H]1C(C)(C)CCC[C@]1(C)O)C(C)=O
InChIInChI=1S/C15H26O2/c1-11(12(2)16)7-8-13-14(3,4)9-6-10-15(13,5)17/h13,17H,1,6-10H2,2-5H3/t13-,15+/m1/s1
InChIKeyURVNWRGNXHDYNR-HIFRSBDPSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one?
The IUPAC name of 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one (CID 10105634) is 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one.
What is the SMILES notation for 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one?
The canonical SMILES for 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one is C=C(CC[C@@H]1C(C)(C)CCC[C@]1(C)O)C(C)=O.
What is the InChIKey of 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one?
The InChIKey is URVNWRGNXHDYNR-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(12(2)16)7-8-13-14(3,4)9-6-10-15(13,5)17/h13,17H,1,6-10H2,2-5H3/t13-,15+/m1/s1.
What are the key properties of 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one?
5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylidenepentan-2-one is sourced from PubChem (CID 10105634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).