1-methoxypropan-1-ol;hydrate

C4H12O3 — CID 141025991

IUPAC1-methoxypropan-1-ol;hydrate
SMILESCCC(O)OC.O
InChIInChI=1S/C4H10O2.H2O/c1-3-4(5)6-2;/h4-5H,3H2,1-2H3;1H2
InChIKeyZSXNJQIVMSZQLN-UHFFFAOYSA-N
MW108.14 g/mol
LogP-0.46
Rot. Bonds2

About 1-methoxypropan-1-ol;hydrate

1-methoxypropan-1-ol;hydrate (PubChem CID 141025991) has the molecular formula C4H12O3 and a molecular weight of 108.14 g/mol. Its IUPAC name is 1-methoxypropan-1-ol;hydrate.

Molecular Properties

Compound Name1-methoxypropan-1-ol;hydrate
PubChem CID141025991
Molecular FormulaC4H12O3
Molecular Weight108.14 g/mol
Exact Mass108.08
IUPAC Name1-methoxypropan-1-ol;hydrate
SMILESCCC(O)OC.O
InChIInChI=1S/C4H10O2.H2O/c1-3-4(5)6-2;/h4-5H,3H2,1-2H3;1H2
InChIKeyZSXNJQIVMSZQLN-UHFFFAOYSA-N
XLogP-0.46
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 5-0.46
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

1-methoxypropan-1-ol;silane
CID 174772111
ethane;bis(1-methoxybutan-1-ol)
CID 144737274
1-propoxypropan-1-ol;hydrate
CID 174406445
1-(1-hydroxypropoxyperoxy)propan-1-ol
CID 87132582
2-(ethylamino)-1-methoxyethanol
CID 173318467
(1R)-1-methoxy-2-methylbutan-1-ol
CID 88580756
1-methoxytetradecan-1-ol
CID 19981330
1-hydroxypropyl sulfite
CID 20545655
1-methoxydodecan-1-ol
CID 19981343
1-methoxyhenicosan-1-ol
CID 138403001
2-(1-hydroxypropoxy)ethane-1,1-diol
CID 91378694
(2R,3S)-2-methoxypentan-3-ol
CID 13427568

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-1-ol;hydrate?
The IUPAC name of 1-methoxypropan-1-ol;hydrate (CID 141025991) is 1-methoxypropan-1-ol;hydrate.
What is the SMILES notation for 1-methoxypropan-1-ol;hydrate?
The canonical SMILES for 1-methoxypropan-1-ol;hydrate is CCC(O)OC.O.
What is the InChIKey of 1-methoxypropan-1-ol;hydrate?
The InChIKey is ZSXNJQIVMSZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.H2O/c1-3-4(5)6-2;/h4-5H,3H2,1-2H3;1H2.
What are the key properties of 1-methoxypropan-1-ol;hydrate?
1-methoxypropan-1-ol;hydrate has a molecular weight of 108.14 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-1-ol;hydrate is sourced from PubChem (CID 141025991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).