(1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol

C9H12O2 — CID 10103341

IUPAC(1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol
SMILESC#CC1=C(C)[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C9H12O2/c1-3-7-4-8(10)5-9(11)6(7)2/h1,8-11H,4-5H2,2H3/t8-,9-/m0/s1
InChIKeyYTQXBFPIJJRLRZ-IUCAKERBSA-N
MW152.19 g/mol
LogP0.45
Rot. Bonds

About (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol

(1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol (PubChem CID 10103341) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol
PubChem CID10103341
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol
SMILESC#CC1=C(C)[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C9H12O2/c1-3-7-4-8(10)5-9(11)6(7)2/h1,8-11H,4-5H2,2H3/t8-,9-/m0/s1
InChIKeyYTQXBFPIJJRLRZ-IUCAKERBSA-N
XLogP0.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol with MolForge

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Related Compounds

2-Cyclohexen-1-ol, 2,3-dimethyl-
CID 11137169
[(1R,5R)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
CID 10241726
(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol
CID 10967467
(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol
CID 11254149
[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
CID 10081331
(S)-2-methyl-4-methylidene-3-(2-propynyl)cyclopent-2-ene-1-ol
CID 11829602
(1R,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol
CID 13873247
2-Methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-ol
CID 15389805
3-Ethynyl-2-methylcyclohex-2-en-1-ol
CID 45079264
(1S)-2-methyl-3-prop-2-ynylcyclopent-2-en-1-ol
CID 87393223
(1R)-3-ethynyl-4-methyl-6-methylidenecyclohex-3-en-1-ol
CID 89518910
(1S)-3-ethynyl-2-methyl-6-methylidenecyclohex-2-en-1-ol
CID 89520834

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol?
The IUPAC name of (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol (CID 10103341) is (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol?
The canonical SMILES for (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol is C#CC1=C(C)[C@@H](O)C[C@@H](O)C1.
What is the InChIKey of (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol?
The InChIKey is YTQXBFPIJJRLRZ-IUCAKERBSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-7-4-8(10)5-9(11)6(7)2/h1,8-11H,4-5H2,2H3/t8-,9-/m0/s1.
What are the key properties of (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol?
(1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol has a molecular weight of 152.19 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 10103341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).