2-methylpentane-3,3-diol

C6H14O2 — CID 87103548

IUPAC2-methylpentane-3,3-diol
SMILESCCC(O)(O)C(C)C
InChIInChI=1S/C6H14O2/c1-4-6(7,8)5(2)3/h5,7-8H,4H2,1-3H3
InChIKeyLJOWJEKZXSHAQH-UHFFFAOYSA-N
MW118.18 g/mol
LogP0.73
Rot. Bonds2

About 2-methylpentane-3,3-diol

2-methylpentane-3,3-diol (PubChem CID 87103548) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is 2-methylpentane-3,3-diol.

Molecular Properties

Compound Name2-methylpentane-3,3-diol
PubChem CID87103548
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name2-methylpentane-3,3-diol
SMILESCCC(O)(O)C(C)C
InChIInChI=1S/C6H14O2/c1-4-6(7,8)5(2)3/h5,7-8H,4H2,1-3H3
InChIKeyLJOWJEKZXSHAQH-UHFFFAOYSA-N
XLogP0.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentane-3,3-diol?
The IUPAC name of 2-methylpentane-3,3-diol (CID 87103548) is 2-methylpentane-3,3-diol.
What is the SMILES notation for 2-methylpentane-3,3-diol?
The canonical SMILES for 2-methylpentane-3,3-diol is CCC(O)(O)C(C)C.
What is the InChIKey of 2-methylpentane-3,3-diol?
The InChIKey is LJOWJEKZXSHAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c1-4-6(7,8)5(2)3/h5,7-8H,4H2,1-3H3.
What are the key properties of 2-methylpentane-3,3-diol?
2-methylpentane-3,3-diol has a molecular weight of 118.18 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentane-3,3-diol is sourced from PubChem (CID 87103548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).