[(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

C13H22O3 — CID 10585343

IUPAC[(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C(CCO)C(C)(C)C1
InChIInChI=1S/C13H22O3/c1-9-7-11(16-10(2)15)8-13(3,4)12(9)5-6-14/h11,14H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyIAVUASATLVKGJZ-LLVKDONJSA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds3

About [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

[(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (PubChem CID 10585343) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID10585343
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C(CCO)C(C)(C)C1
InChIInChI=1S/C13H22O3/c1-9-7-11(16-10(2)15)8-13(3,4)12(9)5-6-14/h11,14H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyIAVUASATLVKGJZ-LLVKDONJSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101117796
(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11298813
(1S)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 100927631
(1R)-3-[(3S)-3-hydroxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 102026252
1-Methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl acetate
CID 586024
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 15406338
[4-Hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate
CID 19736366
4-(2-Hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 71407207
3-(2,6,6-Trimethylcyclohexen-1-yl)propyl acetate
CID 156666491
[3-(2-Acetyloxyethyl)-2,2,4-trimethylcyclohex-3-en-1-yl]-chloromercury
CID 11059332
[(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 134972836
Ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate
CID 135073545

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (CID 10585343) is [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CC(C)=C(CCO)C(C)(C)C1.
What is the InChIKey of [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The InChIKey is IAVUASATLVKGJZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-7-11(16-10(2)15)8-13(3,4)12(9)5-6-14/h11,14H,5-8H2,1-4H3/t11-/m1/s1.
What are the key properties of [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
[(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate has a molecular weight of 226.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10585343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).