pentan-1-ol;hydrate

C5H14O2 — CID 87853654

IUPACpentan-1-ol;hydrate
SMILESCCCCCO.O
InChIInChI=1S/C5H12O.H2O/c1-2-3-4-5-6;/h6H,2-5H2,1H3;1H2
InChIKeyLBFCRPJWCIHPSX-UHFFFAOYSA-N
MW106.17 g/mol
LogP0.34
Rot. Bonds3

About pentan-1-ol;hydrate

pentan-1-ol;hydrate (PubChem CID 87853654) has the molecular formula C5H14O2 and a molecular weight of 106.17 g/mol. Its IUPAC name is pentan-1-ol;hydrate.

Molecular Properties

Compound Namepentan-1-ol;hydrate
PubChem CID87853654
Molecular FormulaC5H14O2
Molecular Weight106.17 g/mol
Exact Mass106.10
IUPAC Namepentan-1-ol;hydrate
SMILESCCCCCO.O
InChIInChI=1S/C5H12O.H2O/c1-2-3-4-5-6;/h6H,2-5H2,1H3;1H2
InChIKeyLBFCRPJWCIHPSX-UHFFFAOYSA-N
XLogP0.34
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Butanol
CID 263
1-Hexanol
CID 8103
1-Pentanol
CID 6276
1,5-Pentanediol
CID 8105
1,6-Hexanediol
CID 12374
5-Methoxypentan-1-ol
CID 20931
1-Butanol-d10
CID 2733134
1,3-Pentanediol
CID 151085
butan-1-(2H)ol
CID 20836
Pentane-1,4-diol
CID 79083
(~2~H_13_)Hexan-1-ol
CID 16212921
(~2~H_9_)Butan-1-ol
CID 54048623

Frequently Asked Questions

What is the IUPAC name of pentan-1-ol;hydrate?
The IUPAC name of pentan-1-ol;hydrate (CID 87853654) is pentan-1-ol;hydrate.
What is the SMILES notation for pentan-1-ol;hydrate?
The canonical SMILES for pentan-1-ol;hydrate is CCCCCO.O.
What is the InChIKey of pentan-1-ol;hydrate?
The InChIKey is LBFCRPJWCIHPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.H2O/c1-2-3-4-5-6;/h6H,2-5H2,1H3;1H2.
What are the key properties of pentan-1-ol;hydrate?
pentan-1-ol;hydrate has a molecular weight of 106.17 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-1-ol;hydrate is sourced from PubChem (CID 87853654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).