(1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol

C11H16O — CID 11378684

IUPAC(1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESC#CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h1,9,12H,6-7H2,2-4H3/t9-/m1/s1
InChIKeyMHLBWNWOWDNOKE-SECBINFHSA-N
MW164.25 g/mol
LogP2.12
Rot. Bonds

About (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 11378684) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID11378684
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESC#CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h1,9,12H,6-7H2,2-4H3/t9-/m1/s1
InChIKeyMHLBWNWOWDNOKE-SECBINFHSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol (CID 11378684) is (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol is C#CC1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is MHLBWNWOWDNOKE-SECBINFHSA-N. The full InChI is InChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h1,9,12H,6-7H2,2-4H3/t9-/m1/s1.
What are the key properties of (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
(1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 164.25 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 11378684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).