butane-1,3-diol;bis(2-methylprop-1-ene)

C12H26O2 — CID 160551826

IUPACbutane-1,3-diol;bis(2-methylprop-1-ene)
SMILESC=C(C)C.C=C(C)C.CC(O)CCO
InChIInChI=1S/C4H10O2.2C4H8/c1-4(6)2-3-5;2*1-4(2)3/h4-6H,2-3H2,1H3;2*1H2,2-3H3
InChIKeyQYEIOTXGHIBYKH-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.91
Rot. Bonds2

About butane-1,3-diol;bis(2-methylprop-1-ene)

butane-1,3-diol;bis(2-methylprop-1-ene) (PubChem CID 160551826) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is butane-1,3-diol;bis(2-methylprop-1-ene).

Molecular Properties

Compound Namebutane-1,3-diol;bis(2-methylprop-1-ene)
PubChem CID160551826
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Namebutane-1,3-diol;bis(2-methylprop-1-ene)
SMILESC=C(C)C.C=C(C)C.CC(O)CCO
InChIInChI=1S/C4H10O2.2C4H8/c1-4(6)2-3-5;2*1-4(2)3/h4-6H,2-3H2,1H3;2*1H2,2-3H3
InChIKeyQYEIOTXGHIBYKH-UHFFFAOYSA-N
XLogP2.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.91
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;bis(2-methylprop-1-ene)?
The IUPAC name of butane-1,3-diol;bis(2-methylprop-1-ene) (CID 160551826) is butane-1,3-diol;bis(2-methylprop-1-ene).
What is the SMILES notation for butane-1,3-diol;bis(2-methylprop-1-ene)?
The canonical SMILES for butane-1,3-diol;bis(2-methylprop-1-ene) is C=C(C)C.C=C(C)C.CC(O)CCO.
What is the InChIKey of butane-1,3-diol;bis(2-methylprop-1-ene)?
The InChIKey is QYEIOTXGHIBYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2C4H8/c1-4(6)2-3-5;2*1-4(2)3/h4-6H,2-3H2,1H3;2*1H2,2-3H3.
What are the key properties of butane-1,3-diol;bis(2-methylprop-1-ene)?
butane-1,3-diol;bis(2-methylprop-1-ene) has a molecular weight of 202.34 g/mol, XLogP of 2.91, 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;bis(2-methylprop-1-ene) is sourced from PubChem (CID 160551826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).