butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol

C26H64O13 — CID 161320196

IUPACbutane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol
SMILESCC(O)C(C)O.CC(O)CCO.CCCCCCCO.OCC(O)CO.OCCC(O)CO.OCCCCO
InChIInChI=1S/C7H16O.C4H10O3.3C4H10O2.C3H8O3/c1-2-3-4-5-6-7-8;5-2-1-4(7)3-6;1-4(6)2-3-5;1-3(5)4(2)6;5-3-1-2-4-6;4-1-3(6)2-5/h8H,2-7H2,1H3;4-7H,1-3H2;4-6H,2-3H2,1H3;3-6H,1-2H3;5-6H,1-4H2;3-6H,1-2H2
InChIKeyVKAREHSBSIFROB-UHFFFAOYSA-N
MW584.79 g/mol
LogP-1.75
Rot. Bonds16

About butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol

butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol (PubChem CID 161320196) has the molecular formula C26H64O13 and a molecular weight of 584.79 g/mol. Its IUPAC name is butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol.

Molecular Properties

Compound Namebutane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol
PubChem CID161320196
Molecular FormulaC26H64O13
Molecular Weight584.79 g/mol
Exact Mass584.43
IUPAC Namebutane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol
SMILESCC(O)C(C)O.CC(O)CCO.CCCCCCCO.OCC(O)CO.OCCC(O)CO.OCCCCO
InChIInChI=1S/C7H16O.C4H10O3.3C4H10O2.C3H8O3/c1-2-3-4-5-6-7-8;5-2-1-4(7)3-6;1-4(6)2-3-5;1-3(5)4(2)6;5-3-1-2-4-6;4-1-3(6)2-5/h8H,2-7H2,1H3;4-7H,1-3H2;4-6H,2-3H2,1H3;3-6H,1-2H3;5-6H,1-4H2;3-6H,1-2H2
InChIKeyVKAREHSBSIFROB-UHFFFAOYSA-N
XLogP-1.75
TPSA262.99 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 5-1.75
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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CID 174889231
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CID 22728671
disodium;dodecane;hydride;octadecan-1-ol;propane-1,2,3-triol
CID 174876178
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
(2R)-nonadecane-1,2-diol
CID 124511707
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
hexane-1,2,5-triol;hexane-1,3,6-triol
CID 175569884
icosane-1,9-diol
CID 22758044

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol?
The IUPAC name of butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol (CID 161320196) is butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol.
What is the SMILES notation for butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol?
The canonical SMILES for butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol is CC(O)C(C)O.CC(O)CCO.CCCCCCCO.OCC(O)CO.OCCC(O)CO.OCCCCO.
What is the InChIKey of butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol?
The InChIKey is VKAREHSBSIFROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O.C4H10O3.3C4H10O2.C3H8O3/c1-2-3-4-5-6-7-8;5-2-1-4(7)3-6;1-4(6)2-3-5;1-3(5)4(2)6;5-3-1-2-4-6;4-1-3(6)2-5/h8H,2-7H2,1H3;4-7H,1-3H2;4-6H,2-3H2,1H3;3-6H,1-2H3;5-6H,1-4H2;3-6H,1-2H2.
What are the key properties of butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol?
butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol has a molecular weight of 584.79 g/mol, XLogP of -1.75, 16 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol is sourced from PubChem (CID 161320196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).