1-propoxypropan-1-ol;hydrate

C6H16O3 — CID 174406445

IUPAC1-propoxypropan-1-ol;hydrate
SMILESCCCOC(O)CC.O
InChIInChI=1S/C6H14O2.H2O/c1-3-5-8-6(7)4-2;/h6-7H,3-5H2,1-2H3;1H2
InChIKeyQOBBKRZJMDQRNU-UHFFFAOYSA-N
MW136.19 g/mol
LogP0.32
Rot. Bonds4

About 1-propoxypropan-1-ol;hydrate

1-propoxypropan-1-ol;hydrate (PubChem CID 174406445) has the molecular formula C6H16O3 and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-propoxypropan-1-ol;hydrate.

Molecular Properties

Compound Name1-propoxypropan-1-ol;hydrate
PubChem CID174406445
Molecular FormulaC6H16O3
Molecular Weight136.19 g/mol
Exact Mass136.11
IUPAC Name1-propoxypropan-1-ol;hydrate
SMILESCCCOC(O)CC.O
InChIInChI=1S/C6H14O2.H2O/c1-3-5-8-6(7)4-2;/h6-7H,3-5H2,1-2H3;1H2
InChIKeyQOBBKRZJMDQRNU-UHFFFAOYSA-N
XLogP0.32
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyltin;1-propoxypropan-1-ol
CID 174652896
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-(2-aminoethoxy)propan-1-ol
CID 87147915
1-(2-fluoroethoxy)propan-1-ol
CID 142878325
(3S)-3,4-dimethyl-1-propoxyhexan-1-ol
CID 88960137
1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
6-(1-hydroxypropoxy)hexane-1,1-diol
CID 59547424
2-(1-hydroxypropoxy)ethane-1,1-diol
CID 91378694
2-(tert-butylamino)-1-propoxyethanol
CID 135283459
1-[3-(3-methoxypropoxy)propoxy]propan-1-ol
CID 23620031
1-methoxypropan-1-ol;hydrate
CID 141025991

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropan-1-ol;hydrate?
The IUPAC name of 1-propoxypropan-1-ol;hydrate (CID 174406445) is 1-propoxypropan-1-ol;hydrate.
What is the SMILES notation for 1-propoxypropan-1-ol;hydrate?
The canonical SMILES for 1-propoxypropan-1-ol;hydrate is CCCOC(O)CC.O.
What is the InChIKey of 1-propoxypropan-1-ol;hydrate?
The InChIKey is QOBBKRZJMDQRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.H2O/c1-3-5-8-6(7)4-2;/h6-7H,3-5H2,1-2H3;1H2.
What are the key properties of 1-propoxypropan-1-ol;hydrate?
1-propoxypropan-1-ol;hydrate has a molecular weight of 136.19 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropan-1-ol;hydrate is sourced from PubChem (CID 174406445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).