(1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol

C10H14O2 — CID 10559001

IUPAC(1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol
SMILESC=C(C)CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H14O2/c1-7(2)6-8-4-3-5-9(11)10(8)12/h3-5,9-12H,1,6H2,2H3/t9-,10+/m0/s1
InChIKeyBPZXOTVWRWNYIS-VHSXEESVSA-N
MW166.22 g/mol
LogP1.17
Rot. Bonds2

About (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 10559001) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID10559001
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol
SMILESC=C(C)CC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H14O2/c1-7(2)6-8-4-3-5-9(11)10(8)12/h3-5,9-12H,1,6H2,2H3/t9-,10+/m0/s1
InChIKeyBPZXOTVWRWNYIS-VHSXEESVSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol (CID 10559001) is (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol is C=C(C)CC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is BPZXOTVWRWNYIS-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)6-8-4-3-5-9(11)10(8)12/h3-5,9-12H,1,6H2,2H3/t9-,10+/m0/s1.
What are the key properties of (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 166.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(2-methylprop-2-enyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 10559001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).