butane-1,4-diol;4-methylpentane-1,1-diol

C10H24O4 — CID 175563606

IUPACbutane-1,4-diol;4-methylpentane-1,1-diol
SMILESCC(C)CCC(O)O.OCCCCO
InChIInChI=1S/C6H14O2.C4H10O2/c1-5(2)3-4-6(7)8;5-3-1-2-4-6/h5-8H,3-4H2,1-2H3;5-6H,1-4H2
InChIKeyYMIOOOZCBUTJGF-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.48
Rot. Bonds6

About butane-1,4-diol;4-methylpentane-1,1-diol

butane-1,4-diol;4-methylpentane-1,1-diol (PubChem CID 175563606) has the molecular formula C10H24O4 and a molecular weight of 208.30 g/mol. Its IUPAC name is butane-1,4-diol;4-methylpentane-1,1-diol.

Molecular Properties

Compound Namebutane-1,4-diol;4-methylpentane-1,1-diol
PubChem CID175563606
Molecular FormulaC10H24O4
Molecular Weight208.30 g/mol
Exact Mass208.17
IUPAC Namebutane-1,4-diol;4-methylpentane-1,1-diol
SMILESCC(C)CCC(O)O.OCCCCO
InChIInChI=1S/C6H14O2.C4H10O2/c1-5(2)3-4-6(7)8;5-3-1-2-4-6/h5-8H,3-4H2,1-2H3;5-6H,1-4H2
InChIKeyYMIOOOZCBUTJGF-UHFFFAOYSA-N
XLogP0.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;4-methylpentane-1,1-diol?
The IUPAC name of butane-1,4-diol;4-methylpentane-1,1-diol (CID 175563606) is butane-1,4-diol;4-methylpentane-1,1-diol.
What is the SMILES notation for butane-1,4-diol;4-methylpentane-1,1-diol?
The canonical SMILES for butane-1,4-diol;4-methylpentane-1,1-diol is CC(C)CCC(O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;4-methylpentane-1,1-diol?
The InChIKey is YMIOOOZCBUTJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C4H10O2/c1-5(2)3-4-6(7)8;5-3-1-2-4-6/h5-8H,3-4H2,1-2H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;4-methylpentane-1,1-diol?
butane-1,4-diol;4-methylpentane-1,1-diol has a molecular weight of 208.30 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;4-methylpentane-1,1-diol is sourced from PubChem (CID 175563606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).