(1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol

C10H16O2 — CID 163053672

IUPAC(1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol
SMILESC=C[C@]1(O)C=C[C@H](O)C(C)(C)C1
InChIInChI=1S/C10H16O2/c1-4-10(12)6-5-8(11)9(2,3)7-10/h4-6,8,11-12H,1,7H2,2-3H3/t8-,10-/m0/s1
InChIKeyQADDRLOXVSSUEX-WPRPVWTQSA-N
MW168.24 g/mol
LogP1.25
Rot. Bonds1

About (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol

(1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol (PubChem CID 163053672) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol
PubChem CID163053672
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol
SMILESC=C[C@]1(O)C=C[C@H](O)C(C)(C)C1
InChIInChI=1S/C10H16O2/c1-4-10(12)6-5-8(11)9(2,3)7-10/h4-6,8,11-12H,1,7H2,2-3H3/t8-,10-/m0/s1
InChIKeyQADDRLOXVSSUEX-WPRPVWTQSA-N
XLogP1.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.25
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,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol (CID 163053672) is (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol is C=C[C@]1(O)C=C[C@H](O)C(C)(C)C1.
What is the InChIKey of (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol?
The InChIKey is QADDRLOXVSSUEX-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-10(12)6-5-8(11)9(2,3)7-10/h4-6,8,11-12H,1,7H2,2-3H3/t8-,10-/m0/s1.
What are the key properties of (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol?
(1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol has a molecular weight of 168.24 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 163053672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).