hexane-1,5-diol;propane-1,3-diol

C9H22O4 — CID 139532508

IUPAChexane-1,5-diol;propane-1,3-diol
SMILESCC(O)CCCCO.OCCCO
InChIInChI=1S/C6H14O2.C3H8O2/c1-6(8)4-2-3-5-7;4-2-1-3-5/h6-8H,2-5H2,1H3;4-5H,1-3H2
InChIKeyJLJMWPVOLUKTKQ-UHFFFAOYSA-N
MW194.27 g/mol
LogP-0.11
Rot. Bonds6

About hexane-1,5-diol;propane-1,3-diol

hexane-1,5-diol;propane-1,3-diol (PubChem CID 139532508) has the molecular formula C9H22O4 and a molecular weight of 194.27 g/mol. Its IUPAC name is hexane-1,5-diol;propane-1,3-diol.

Molecular Properties

Compound Namehexane-1,5-diol;propane-1,3-diol
PubChem CID139532508
Molecular FormulaC9H22O4
Molecular Weight194.27 g/mol
Exact Mass194.15
IUPAC Namehexane-1,5-diol;propane-1,3-diol
SMILESCC(O)CCCCO.OCCCO
InChIInChI=1S/C6H14O2.C3H8O2/c1-6(8)4-2-3-5-7;4-2-1-3-5/h6-8H,2-5H2,1H3;4-5H,1-3H2
InChIKeyJLJMWPVOLUKTKQ-UHFFFAOYSA-N
XLogP-0.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
butane-1,3-diol;butane-1,4-diol
CID 18381145
dodecane-1,6,7,11-tetrol
CID 88790738
hexane-1,5-diol;propanoic acid
CID 175133260
hexane-1,5-diol;pentane-1,1-diol
CID 159179740
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
(3S,25S)-hexacosane-1,3,25-triol
CID 163073285
pentadecane-1,12,14-triol
CID 90439739
butane-1,3-diol
CID 159666523
CID 86038274
CID 86038274

Frequently Asked Questions

What is the IUPAC name of hexane-1,5-diol;propane-1,3-diol?
The IUPAC name of hexane-1,5-diol;propane-1,3-diol (CID 139532508) is hexane-1,5-diol;propane-1,3-diol.
What is the SMILES notation for hexane-1,5-diol;propane-1,3-diol?
The canonical SMILES for hexane-1,5-diol;propane-1,3-diol is CC(O)CCCCO.OCCCO.
What is the InChIKey of hexane-1,5-diol;propane-1,3-diol?
The InChIKey is JLJMWPVOLUKTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H8O2/c1-6(8)4-2-3-5-7;4-2-1-3-5/h6-8H,2-5H2,1H3;4-5H,1-3H2.
What are the key properties of hexane-1,5-diol;propane-1,3-diol?
hexane-1,5-diol;propane-1,3-diol has a molecular weight of 194.27 g/mol, XLogP of -0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,5-diol;propane-1,3-diol is sourced from PubChem (CID 139532508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).