butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol

C15H38O8 — CID 157231119

IUPACbutane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol
SMILESCC(O)CO.OCCCCCCO.OCCCCO.OCCO
InChIInChI=1S/C6H14O2.C4H10O2.C3H8O2.C2H6O2/c7-5-3-1-2-4-6-8;5-3-1-2-4-6;1-3(5)2-4;3-1-2-4/h7-8H,1-6H2;5-6H,1-4H2;3-5H,2H2,1H3;3-4H,1-2H2
InChIKeyAUCNWRAWDNNDKN-UHFFFAOYSA-N
MW346.46 g/mol
LogP-1.39
Rot. Bonds10

About butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol

butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol (PubChem CID 157231119) has the molecular formula C15H38O8 and a molecular weight of 346.46 g/mol. Its IUPAC name is butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol.

Molecular Properties

Compound Namebutane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol
PubChem CID157231119
Molecular FormulaC15H38O8
Molecular Weight346.46 g/mol
Exact Mass346.26
IUPAC Namebutane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol
SMILESCC(O)CO.OCCCCCCO.OCCCCO.OCCO
InChIInChI=1S/C6H14O2.C4H10O2.C3H8O2.C2H6O2/c7-5-3-1-2-4-6-8;5-3-1-2-4-6;1-3(5)2-4;3-1-2-4/h7-8H,1-6H2;5-6H,1-4H2;3-5H,2H2,1H3;3-4H,1-2H2
InChIKeyAUCNWRAWDNNDKN-UHFFFAOYSA-N
XLogP-1.39
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 5-1.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 157128213
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CID 129382222
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CID 86247204
hexadecane-1,15-diol
CID 53400630
ethane-1,2-diol;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol;propane-1,3-diol
CID 160644531
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
carbonic acid;ethane-1,2-diol;propane-1,2-diol
CID 175558536
hexane-1,6-diol;pentane-2,3,4-triol
CID 126739216
butane-1,3-diol;butane-1,4-diol
CID 18381145
ethane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;propane-1,2-diol;propane-1,3-diol
CID 161458726

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol?
The IUPAC name of butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol (CID 157231119) is butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol.
What is the SMILES notation for butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol?
The canonical SMILES for butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol is CC(O)CO.OCCCCCCO.OCCCCO.OCCO.
What is the InChIKey of butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol?
The InChIKey is AUCNWRAWDNNDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C4H10O2.C3H8O2.C2H6O2/c7-5-3-1-2-4-6-8;5-3-1-2-4-6;1-3(5)2-4;3-1-2-4/h7-8H,1-6H2;5-6H,1-4H2;3-5H,2H2,1H3;3-4H,1-2H2.
What are the key properties of butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol?
butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol has a molecular weight of 346.46 g/mol, XLogP of -1.39, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol is sourced from PubChem (CID 157231119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).