3-methylidenepentane-2,4-diol

C6H12O2 — CID 19091709

IUPAC3-methylidenepentane-2,4-diol
SMILESC=C(C(C)O)C(C)O
InChIInChI=1S/C6H12O2/c1-4(5(2)7)6(3)8/h5-8H,1H2,2-3H3
InChIKeyGSTHQNTUGGGKIR-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.30
Rot. Bonds2

About 3-methylidenepentane-2,4-diol

3-methylidenepentane-2,4-diol (PubChem CID 19091709) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-methylidenepentane-2,4-diol.

Molecular Properties

Compound Name3-methylidenepentane-2,4-diol
PubChem CID19091709
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name3-methylidenepentane-2,4-diol
SMILESC=C(C(C)O)C(C)O
InChIInChI=1S/C6H12O2/c1-4(5(2)7)6(3)8/h5-8H,1H2,2-3H3
InChIKeyGSTHQNTUGGGKIR-UHFFFAOYSA-N
XLogP0.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepentane-2,4-diol?
The IUPAC name of 3-methylidenepentane-2,4-diol (CID 19091709) is 3-methylidenepentane-2,4-diol.
What is the SMILES notation for 3-methylidenepentane-2,4-diol?
The canonical SMILES for 3-methylidenepentane-2,4-diol is C=C(C(C)O)C(C)O.
What is the InChIKey of 3-methylidenepentane-2,4-diol?
The InChIKey is GSTHQNTUGGGKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-4(5(2)7)6(3)8/h5-8H,1H2,2-3H3.
What are the key properties of 3-methylidenepentane-2,4-diol?
3-methylidenepentane-2,4-diol has a molecular weight of 116.16 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepentane-2,4-diol is sourced from PubChem (CID 19091709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).