[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate

C14H22O3 — CID 121399560

IUPAC[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1C=CC(O)C(C)C1CC=C(C)C
InChIInChI=1S/C14H22O3/c1-9(2)5-6-12-10(3)13(16)7-8-14(12)17-11(4)15/h5,7-8,10,12-14,16H,6H2,1-4H3
InChIKeyLKERAIGITCMTHC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.46
Rot. Bonds3

About [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate

[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate (PubChem CID 121399560) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate
PubChem CID121399560
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1C=CC(O)C(C)C1CC=C(C)C
InChIInChI=1S/C14H22O3/c1-9(2)5-6-12-10(3)13(16)7-8-14(12)17-11(4)15/h5,7-8,10,12-14,16H,6H2,1-4H3
InChIKeyLKERAIGITCMTHC-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.46
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

4-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol
CID 122493523
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 161423709
[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
CID 11492648
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10726662
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
2-methylcyclopent-4-ene-1,3-diol
CID 85423697

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate (CID 121399560) is [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate is CC(=O)OC1C=CC(O)C(C)C1CC=C(C)C.
What is the InChIKey of [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate?
The InChIKey is LKERAIGITCMTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)5-6-12-10(3)13(16)7-8-14(12)17-11(4)15/h5,7-8,10,12-14,16H,6H2,1-4H3.
What are the key properties of [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate?
[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate has a molecular weight of 238.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 121399560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).