6-methyl-5-propan-2-ylhept-3-yne-2,5-diol

C11H20O2 — CID 587957

IUPAC6-methyl-5-propan-2-ylhept-3-yne-2,5-diol
SMILESCC(O)C#CC(O)(C(C)C)C(C)C
InChIInChI=1S/C11H20O2/c1-8(2)11(13,9(3)4)7-6-10(5)12/h8-10,12-13H,1-5H3
InChIKeyVWLKPPQKBIODPH-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.41
Rot. Bonds2

About 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol

6-methyl-5-propan-2-ylhept-3-yne-2,5-diol (PubChem CID 587957) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol.

Molecular Properties

Compound Name6-methyl-5-propan-2-ylhept-3-yne-2,5-diol
PubChem CID587957
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name6-methyl-5-propan-2-ylhept-3-yne-2,5-diol
SMILESCC(O)C#CC(O)(C(C)C)C(C)C
InChIInChI=1S/C11H20O2/c1-8(2)11(13,9(3)4)7-6-10(5)12/h8-10,12-13H,1-5H3
InChIKeyVWLKPPQKBIODPH-UHFFFAOYSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol?
The IUPAC name of 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol (CID 587957) is 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol.
What is the SMILES notation for 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol?
The canonical SMILES for 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol is CC(O)C#CC(O)(C(C)C)C(C)C.
What is the InChIKey of 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol?
The InChIKey is VWLKPPQKBIODPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)11(13,9(3)4)7-6-10(5)12/h8-10,12-13H,1-5H3.
What are the key properties of 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol?
6-methyl-5-propan-2-ylhept-3-yne-2,5-diol has a molecular weight of 184.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-propan-2-ylhept-3-yne-2,5-diol is sourced from PubChem (CID 587957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).