[2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate

C17H24O3 — CID 135042007

IUPAC[2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)ccc([C@@]2(C)CCCC2(C)C)c1O
InChIInChI=1S/C17H24O3/c1-11-7-8-13(14(19)15(11)20-12(2)18)17(5)10-6-9-16(17,3)4/h7-8,19H,6,9-10H2,1-5H3/t17-/m1/s1
InChIKeyALVJGDZBQJUCIB-QGZVFWFLSA-N
MW276.38 g/mol
LogP4.09
Rot. Bonds2

About [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate

[2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate (PubChem CID 135042007) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate
PubChem CID135042007
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)ccc([C@@]2(C)CCCC2(C)C)c1O
InChIInChI=1S/C17H24O3/c1-11-7-8-13(14(19)15(11)20-12(2)18)17(5)10-6-9-16(17,3)4/h7-8,19H,6,9-10H2,1-5H3/t17-/m1/s1
InChIKeyALVJGDZBQJUCIB-QGZVFWFLSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-aminocyclobutyl)-2-methoxy-3-methylphenol
CID 117296195
2-methyl-5-(1,2,2-trimethylcyclopentyl)benzene-1,4-diol
CID 11356756
(3-bromo-2,6-dimethylphenyl) acetate
CID 154301591
(2,3-dichloro-6-methylphenyl) acetate
CID 59058146
(2-methyl-9,10-dioxoanthracen-1-yl) acetate
CID 5146503
1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
(2,6-dihydroxyphenyl) acetate
CID 19910305
(2-cyano-6-methylphenyl) acetate
CID 91679427
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate
CID 11129114

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate?
The IUPAC name of [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate (CID 135042007) is [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate.
What is the SMILES notation for [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate?
The canonical SMILES for [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate is CC(=O)Oc1c(C)ccc([C@@]2(C)CCCC2(C)C)c1O.
What is the InChIKey of [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate?
The InChIKey is ALVJGDZBQJUCIB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-7-8-13(14(19)15(11)20-12(2)18)17(5)10-6-9-16(17,3)4/h7-8,19H,6,9-10H2,1-5H3/t17-/m1/s1.
What are the key properties of [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate?
[2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate is sourced from PubChem (CID 135042007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).