hexane-1,1-diol;hexane-1,2-diol

C12H28O4 — CID 158152715

IUPAChexane-1,1-diol;hexane-1,2-diol
SMILESCCCCC(O)CO.CCCCCC(O)O
InChIInChI=1S/2C6H14O2/c1-2-3-4-6(8)5-7;1-2-3-4-5-6(7)8/h2*6-8H,2-5H2,1H3
InChIKeyFVHVHJZQCPCEQG-UHFFFAOYSA-N
MW236.35 g/mol
LogP1.41
Rot. Bonds8

About hexane-1,1-diol;hexane-1,2-diol

hexane-1,1-diol;hexane-1,2-diol (PubChem CID 158152715) has the molecular formula C12H28O4 and a molecular weight of 236.35 g/mol. Its IUPAC name is hexane-1,1-diol;hexane-1,2-diol.

Molecular Properties

Compound Namehexane-1,1-diol;hexane-1,2-diol
PubChem CID158152715
Molecular FormulaC12H28O4
Molecular Weight236.35 g/mol
Exact Mass236.20
IUPAC Namehexane-1,1-diol;hexane-1,2-diol
SMILESCCCCC(O)CO.CCCCCC(O)O
InChIInChI=1S/2C6H14O2/c1-2-3-4-6(8)5-7;1-2-3-4-5-6(7)8/h2*6-8H,2-5H2,1H3
InChIKeyFVHVHJZQCPCEQG-UHFFFAOYSA-N
XLogP1.41
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 51.41
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

(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
CID 158891282
CID 158891282
hexane-1,2-diol;hexane-1,2,6-triol
CID 22728671
decane-1,10-diol;nonane-1,2-diol
CID 174889231
carbonic acid;octane-1,2-diol
CID 87196944
decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;hexane-1,2-diol?
The IUPAC name of hexane-1,1-diol;hexane-1,2-diol (CID 158152715) is hexane-1,1-diol;hexane-1,2-diol.
What is the SMILES notation for hexane-1,1-diol;hexane-1,2-diol?
The canonical SMILES for hexane-1,1-diol;hexane-1,2-diol is CCCCC(O)CO.CCCCCC(O)O.
What is the InChIKey of hexane-1,1-diol;hexane-1,2-diol?
The InChIKey is FVHVHJZQCPCEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O2/c1-2-3-4-6(8)5-7;1-2-3-4-5-6(7)8/h2*6-8H,2-5H2,1H3.
What are the key properties of hexane-1,1-diol;hexane-1,2-diol?
hexane-1,1-diol;hexane-1,2-diol has a molecular weight of 236.35 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;hexane-1,2-diol is sourced from PubChem (CID 158152715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).