butane-2,3-diol;1-butoxybutane

C12H28O3 — CID 87169993

IUPACbutane-2,3-diol;1-butoxybutane
SMILESCC(O)C(C)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H10O2/c1-3-5-7-9-8-6-4-2;1-3(5)4(2)6/h3-8H2,1-2H3;3-6H,1-2H3
InChIKeyBPIBPFDMFACKOS-UHFFFAOYSA-N
MW220.35 g/mol
LogP2.35
Rot. Bonds7

About butane-2,3-diol;1-butoxybutane

butane-2,3-diol;1-butoxybutane (PubChem CID 87169993) has the molecular formula C12H28O3 and a molecular weight of 220.35 g/mol. Its IUPAC name is butane-2,3-diol;1-butoxybutane.

Molecular Properties

Compound Namebutane-2,3-diol;1-butoxybutane
PubChem CID87169993
Molecular FormulaC12H28O3
Molecular Weight220.35 g/mol
Exact Mass220.20
IUPAC Namebutane-2,3-diol;1-butoxybutane
SMILESCC(O)C(C)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H10O2/c1-3-5-7-9-8-6-4-2;1-3(5)4(2)6/h3-8H2,1-2H3;3-6H,1-2H3
InChIKeyBPIBPFDMFACKOS-UHFFFAOYSA-N
XLogP2.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butane-2,3-diol;1-butoxybutane?
The IUPAC name of butane-2,3-diol;1-butoxybutane (CID 87169993) is butane-2,3-diol;1-butoxybutane.
What is the SMILES notation for butane-2,3-diol;1-butoxybutane?
The canonical SMILES for butane-2,3-diol;1-butoxybutane is CC(O)C(C)O.CCCCOCCCC.
What is the InChIKey of butane-2,3-diol;1-butoxybutane?
The InChIKey is BPIBPFDMFACKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H10O2/c1-3-5-7-9-8-6-4-2;1-3(5)4(2)6/h3-8H2,1-2H3;3-6H,1-2H3.
What are the key properties of butane-2,3-diol;1-butoxybutane?
butane-2,3-diol;1-butoxybutane has a molecular weight of 220.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-diol;1-butoxybutane is sourced from PubChem (CID 87169993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).