5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol

C12H20O4 — CID 23846553

IUPAC5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol
SMILESCC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O
InChIInChI=1S/C12H20O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9-10,13-16H,7H2,1-3H3/b5-4+
InChIKeyKLZSJMCXTDLPSF-SNAWJCMRSA-N
MW228.29 g/mol
LogP0.12
Rot. Bonds2

About 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol

5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol (PubChem CID 23846553) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol
PubChem CID23846553
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol
SMILESCC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O
InChIInChI=1S/C12H20O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9-10,13-16H,7H2,1-3H3/b5-4+
InChIKeyKLZSJMCXTDLPSF-SNAWJCMRSA-N
XLogP0.12
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

cis-5,6-Dihydro-5,6-dihydroxy-carotene
CID 53477757
(1R,2R,6S)-3-methyl-6-(1-methylethenyl)cyclohex-3-ene-1,2-diol
CID 53257409
(3S,4S,2'S)-4-Hydroxymyxol
CID 134721757
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol
CID 10608259
(1beta,2beta,5beta)-p-Menth-3-ene-1,2,5-triol
CID 85408483
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
Eutypeterpene J
CID 170988907
14-Hydroxy-4,14-retro-retinol
CID 6438154
(1S,2S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 53261055
(1R,2S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 53261056
(1S,2R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 53261058
(1R,2R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-ene-1,2-diol
CID 53261209

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol?
The IUPAC name of 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol (CID 23846553) is 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol?
The canonical SMILES for 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol is CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O.
What is the InChIKey of 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol?
The InChIKey is KLZSJMCXTDLPSF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9-10,13-16H,7H2,1-3H3/b5-4+.
What are the key properties of 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol?
5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol has a molecular weight of 228.29 g/mol, XLogP of 0.12, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methylcyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 23846553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).