cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol

C10H14O2 — CID 132837500

IUPACcis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol
SMILESC#C[C@]1(CO)CCCC(=C)[C@H]1O
InChIInChI=1S/C10H14O2/c1-3-10(7-11)6-4-5-8(2)9(10)12/h1,9,11-12H,2,4-7H2/t9-,10-/m1/s1
InChIKeyRMLDCCZZQBNBEC-NXEZZACHSA-N
MW166.22 g/mol
LogP0.70
Rot. Bonds1

About cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol

cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol (PubChem CID 132837500) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol
PubChem CID132837500
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namecis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol
SMILESC#C[C@]1(CO)CCCC(=C)[C@H]1O
InChIInChI=1S/C10H14O2/c1-3-10(7-11)6-4-5-8(2)9(10)12/h1,9,11-12H,2,4-7H2/t9-,10-/m1/s1
InChIKeyRMLDCCZZQBNBEC-NXEZZACHSA-N
XLogP0.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol (CID 132837500) is cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol is C#C[C@]1(CO)CCCC(=C)[C@H]1O.
What is the InChIKey of cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol?
The InChIKey is RMLDCCZZQBNBEC-NXEZZACHSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-10(7-11)6-4-5-8(2)9(10)12/h1,9,11-12H,2,4-7H2/t9-,10-/m1/s1.
What are the key properties of cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol?
cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol has a molecular weight of 166.22 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-ethynyl-2-(hydroxymethyl)-6-methylidenecyclohexan-1-ol is sourced from PubChem (CID 132837500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).