butane-1,3-diol;2-methylbut-2-ene

C9H20O2 — CID 157337126

IUPACbutane-1,3-diol;2-methylbut-2-ene
SMILESCC(O)CCO.CC=C(C)C
InChIInChI=1S/C5H10.C4H10O2/c1-4-5(2)3;1-4(6)2-3-5/h4H,1-3H3;4-6H,2-3H2,1H3
InChIKeyBFYOEBZOKZKKTD-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.72
Rot. Bonds2

About butane-1,3-diol;2-methylbut-2-ene

butane-1,3-diol;2-methylbut-2-ene (PubChem CID 157337126) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is butane-1,3-diol;2-methylbut-2-ene.

Molecular Properties

Compound Namebutane-1,3-diol;2-methylbut-2-ene
PubChem CID157337126
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Namebutane-1,3-diol;2-methylbut-2-ene
SMILESCC(O)CCO.CC=C(C)C
InChIInChI=1S/C5H10.C4H10O2/c1-4-5(2)3;1-4(6)2-3-5/h4H,1-3H3;4-6H,2-3H2,1H3
InChIKeyBFYOEBZOKZKKTD-UHFFFAOYSA-N
XLogP1.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.72
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 butane-1,3-diol;2-methylbut-2-ene?
The IUPAC name of butane-1,3-diol;2-methylbut-2-ene (CID 157337126) is butane-1,3-diol;2-methylbut-2-ene.
What is the SMILES notation for butane-1,3-diol;2-methylbut-2-ene?
The canonical SMILES for butane-1,3-diol;2-methylbut-2-ene is CC(O)CCO.CC=C(C)C.
What is the InChIKey of butane-1,3-diol;2-methylbut-2-ene?
The InChIKey is BFYOEBZOKZKKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10.C4H10O2/c1-4-5(2)3;1-4(6)2-3-5/h4H,1-3H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;2-methylbut-2-ene?
butane-1,3-diol;2-methylbut-2-ene has a molecular weight of 160.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;2-methylbut-2-ene is sourced from PubChem (CID 157337126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).