hexane-1,5-diol;pentane-1,1-diol

C11H26O4 — CID 159179740

IUPAChexane-1,5-diol;pentane-1,1-diol
SMILESCC(O)CCCCO.CCCCC(O)O
InChIInChI=1S/C6H14O2.C5H12O2/c1-6(8)4-2-3-5-7;1-2-3-4-5(6)7/h6-8H,2-5H2,1H3;5-7H,2-4H2,1H3
InChIKeyKMSUQCIABHJOJZ-UHFFFAOYSA-N
MW222.32 g/mol
LogP1.02
Rot. Bonds7

About hexane-1,5-diol;pentane-1,1-diol

hexane-1,5-diol;pentane-1,1-diol (PubChem CID 159179740) has the molecular formula C11H26O4 and a molecular weight of 222.32 g/mol. Its IUPAC name is hexane-1,5-diol;pentane-1,1-diol.

Molecular Properties

Compound Namehexane-1,5-diol;pentane-1,1-diol
PubChem CID159179740
Molecular FormulaC11H26O4
Molecular Weight222.32 g/mol
Exact Mass222.18
IUPAC Namehexane-1,5-diol;pentane-1,1-diol
SMILESCC(O)CCCCO.CCCCC(O)O
InChIInChI=1S/C6H14O2.C5H12O2/c1-6(8)4-2-3-5-7;1-2-3-4-5(6)7/h6-8H,2-5H2,1H3;5-7H,2-4H2,1H3
InChIKeyKMSUQCIABHJOJZ-UHFFFAOYSA-N
XLogP1.02
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 51.02
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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Related Compounds

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CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508
octan-2-ol;vanadium
CID 175998662
hexan-2-ol;zirconium
CID 174835617
(2R)-heptan-2-ol
CID 6992611
6-methylnonane-1,1-diol;6-methylnonan-1-ol
CID 90947369
(2S)-octadecan-2-ol
CID 25022019
hexan-2-ol;pentan-2-ol
CID 88680973
docosan-2-ol
CID 14151025
octan-2-ol
CID 20083

Frequently Asked Questions

What is the IUPAC name of hexane-1,5-diol;pentane-1,1-diol?
The IUPAC name of hexane-1,5-diol;pentane-1,1-diol (CID 159179740) is hexane-1,5-diol;pentane-1,1-diol.
What is the SMILES notation for hexane-1,5-diol;pentane-1,1-diol?
The canonical SMILES for hexane-1,5-diol;pentane-1,1-diol is CC(O)CCCCO.CCCCC(O)O.
What is the InChIKey of hexane-1,5-diol;pentane-1,1-diol?
The InChIKey is KMSUQCIABHJOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C5H12O2/c1-6(8)4-2-3-5-7;1-2-3-4-5(6)7/h6-8H,2-5H2,1H3;5-7H,2-4H2,1H3.
What are the key properties of hexane-1,5-diol;pentane-1,1-diol?
hexane-1,5-diol;pentane-1,1-diol has a molecular weight of 222.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,5-diol;pentane-1,1-diol is sourced from PubChem (CID 159179740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).