5-methyl-4-propan-2-ylhex-2-yne-1,4-diol

C10H18O2 — CID 539414

IUPAC5-methyl-4-propan-2-ylhex-2-yne-1,4-diol
SMILESCC(C)C(O)(C#CCO)C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)10(12,9(3)4)6-5-7-11/h8-9,11-12H,7H2,1-4H3
InChIKeyHRSMSCVQDVMVAT-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.03
Rot. Bonds2

About 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol

5-methyl-4-propan-2-ylhex-2-yne-1,4-diol (PubChem CID 539414) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol.

Molecular Properties

Compound Name5-methyl-4-propan-2-ylhex-2-yne-1,4-diol
PubChem CID539414
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-methyl-4-propan-2-ylhex-2-yne-1,4-diol
SMILESCC(C)C(O)(C#CCO)C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)10(12,9(3)4)6-5-7-11/h8-9,11-12H,7H2,1-4H3
InChIKeyHRSMSCVQDVMVAT-UHFFFAOYSA-N
XLogP1.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol?
The IUPAC name of 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol (CID 539414) is 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol.
What is the SMILES notation for 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol?
The canonical SMILES for 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol is CC(C)C(O)(C#CCO)C(C)C.
What is the InChIKey of 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol?
The InChIKey is HRSMSCVQDVMVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)10(12,9(3)4)6-5-7-11/h8-9,11-12H,7H2,1-4H3.
What are the key properties of 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol?
5-methyl-4-propan-2-ylhex-2-yne-1,4-diol has a molecular weight of 170.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-propan-2-ylhex-2-yne-1,4-diol is sourced from PubChem (CID 539414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).