[2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate

C17H30O3 — CID 550209

IUPAC[2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1C(C)C(CC=C(C)C)C(C)CC1(C)O
InChIInChI=1S/C17H30O3/c1-11(2)7-8-15-12(3)9-17(6,19)16(13(15)4)10-20-14(5)18/h7,12-13,15-16,19H,8-10H2,1-6H3
InChIKeyZJRZRWWJQNDBOB-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.57
Rot. Bonds4

About [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate

[2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate (PubChem CID 550209) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate
PubChem CID550209
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1C(C)C(CC=C(C)C)C(C)CC1(C)O
InChIInChI=1S/C17H30O3/c1-11(2)7-8-15-12(3)9-17(6,19)16(13(15)4)10-20-14(5)18/h7,12-13,15-16,19H,8-10H2,1-6H3
InChIKeyZJRZRWWJQNDBOB-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate?
The IUPAC name of [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate (CID 550209) is [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate.
What is the SMILES notation for [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate?
The canonical SMILES for [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate is CC(=O)OCC1C(C)C(CC=C(C)C)C(C)CC1(C)O.
What is the InChIKey of [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate?
The InChIKey is ZJRZRWWJQNDBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-11(2)7-8-15-12(3)9-17(6,19)16(13(15)4)10-20-14(5)18/h7,12-13,15-16,19H,8-10H2,1-6H3.
What are the key properties of [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate?
[2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate has a molecular weight of 282.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2,4,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexyl]methyl acetate is sourced from PubChem (CID 550209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).