1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone

C13H22O2 — CID 102050997

IUPAC1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone
SMILESC=C(C)CC[C@]1(C(C)=O)CCCC[C@H]1O
InChIInChI=1S/C13H22O2/c1-10(2)7-9-13(11(3)14)8-5-4-6-12(13)15/h12,15H,1,4-9H2,2-3H3/t12-,13+/m1/s1
InChIKeyOSTFRSSUZZZBMZ-OLZOCXBDSA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds4

About 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone

1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone (PubChem CID 102050997) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone
PubChem CID102050997
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone
SMILESC=C(C)CC[C@]1(C(C)=O)CCCC[C@H]1O
InChIInChI=1S/C13H22O2/c1-10(2)7-9-13(11(3)14)8-5-4-6-12(13)15/h12,15H,1,4-9H2,2-3H3/t12-,13+/m1/s1
InChIKeyOSTFRSSUZZZBMZ-OLZOCXBDSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone (CID 102050997) is 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone is C=C(C)CC[C@]1(C(C)=O)CCCC[C@H]1O.
What is the InChIKey of 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone?
The InChIKey is OSTFRSSUZZZBMZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)7-9-13(11(3)14)8-5-4-6-12(13)15/h12,15H,1,4-9H2,2-3H3/t12-,13+/m1/s1.
What are the key properties of 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone?
1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone has a molecular weight of 210.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone is sourced from PubChem (CID 102050997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).