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

C12H22O2 — CID 538104

IUPAC6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol
SMILESCC(O)C#CC(O)(C(C)C)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h9-10,13-14H,1-6H3
InChIKeyHOVLFGGMFWVSMD-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.80
Rot. Bonds1

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

6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol (PubChem CID 538104) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol.

Molecular Properties

Compound Name6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol
PubChem CID538104
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol
SMILESCC(O)C#CC(O)(C(C)C)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h9-10,13-14H,1-6H3
InChIKeyHOVLFGGMFWVSMD-UHFFFAOYSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.80
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 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol?
The IUPAC name of 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol (CID 538104) is 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol.
What is the SMILES notation for 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol?
The canonical SMILES for 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol is CC(O)C#CC(O)(C(C)C)C(C)(C)C.
What is the InChIKey of 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol?
The InChIKey is HOVLFGGMFWVSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h9-10,13-14H,1-6H3.
What are the key properties of 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol?
6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol has a molecular weight of 198.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-propan-2-ylhept-3-yne-2,5-diol is sourced from PubChem (CID 538104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).