6-(1-hydroxypropoxy)hexane-1,1-diol

C9H20O4 — CID 59547424

IUPAC6-(1-hydroxypropoxy)hexane-1,1-diol
SMILESCCC(O)OCCCCCC(O)O
InChIInChI=1S/C9H20O4/c1-2-9(12)13-7-5-3-4-6-8(10)11/h8-12H,2-7H2,1H3
InChIKeyNFSDGXGBGVXTRF-UHFFFAOYSA-N
MW192.25 g/mol
LogP0.60
Rot. Bonds8

About 6-(1-hydroxypropoxy)hexane-1,1-diol

6-(1-hydroxypropoxy)hexane-1,1-diol (PubChem CID 59547424) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is 6-(1-hydroxypropoxy)hexane-1,1-diol.

Molecular Properties

Compound Name6-(1-hydroxypropoxy)hexane-1,1-diol
PubChem CID59547424
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name6-(1-hydroxypropoxy)hexane-1,1-diol
SMILESCCC(O)OCCCCCC(O)O
InChIInChI=1S/C9H20O4/c1-2-9(12)13-7-5-3-4-6-8(10)11/h8-12H,2-7H2,1H3
InChIKeyNFSDGXGBGVXTRF-UHFFFAOYSA-N
XLogP0.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.60
H-Bond Donors ≤ 53
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

1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-undecoxybutan-1-ol
CID 139971924
dimethyltin;1-propoxypropan-1-ol
CID 174652896
1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
octane-1,1,8,8-tetrol
CID 88519685
1-propoxypropan-1-ol;hydrate
CID 174406445
1-[3-(3-methoxypropoxy)propoxy]propan-1-ol
CID 23620031
decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropoxy)hexane-1,1-diol?
The IUPAC name of 6-(1-hydroxypropoxy)hexane-1,1-diol (CID 59547424) is 6-(1-hydroxypropoxy)hexane-1,1-diol.
What is the SMILES notation for 6-(1-hydroxypropoxy)hexane-1,1-diol?
The canonical SMILES for 6-(1-hydroxypropoxy)hexane-1,1-diol is CCC(O)OCCCCCC(O)O.
What is the InChIKey of 6-(1-hydroxypropoxy)hexane-1,1-diol?
The InChIKey is NFSDGXGBGVXTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4/c1-2-9(12)13-7-5-3-4-6-8(10)11/h8-12H,2-7H2,1H3.
What are the key properties of 6-(1-hydroxypropoxy)hexane-1,1-diol?
6-(1-hydroxypropoxy)hexane-1,1-diol has a molecular weight of 192.25 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropoxy)hexane-1,1-diol is sourced from PubChem (CID 59547424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).