1-butoxypropan-1-ol

C7H16O2 — CID 3032854

IUPAC1-butoxypropan-1-ol
SMILESCCCCOC(O)CC
InChIInChI=1S/C7H16O2/c1-3-5-6-9-7(8)4-2/h7-8H,3-6H2,1-2H3
InChIKeyIDQBJILTOGBZCR-UHFFFAOYSA-N
MW132.20 g/mol
LogP1.53
Rot. Bonds5

About 1-butoxypropan-1-ol

1-butoxypropan-1-ol (PubChem CID 3032854) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 1-butoxypropan-1-ol.

Molecular Properties

Compound Name1-butoxypropan-1-ol
PubChem CID3032854
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name1-butoxypropan-1-ol
SMILESCCCCOC(O)CC
InChIInChI=1S/C7H16O2/c1-3-5-6-9-7(8)4-2/h7-8H,3-6H2,1-2H3
InChIKeyIDQBJILTOGBZCR-UHFFFAOYSA-N
XLogP1.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-butoxypropan-1-ol?
The IUPAC name of 1-butoxypropan-1-ol (CID 3032854) is 1-butoxypropan-1-ol.
What is the SMILES notation for 1-butoxypropan-1-ol?
The canonical SMILES for 1-butoxypropan-1-ol is CCCCOC(O)CC.
What is the InChIKey of 1-butoxypropan-1-ol?
The InChIKey is IDQBJILTOGBZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-3-5-6-9-7(8)4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-butoxypropan-1-ol?
1-butoxypropan-1-ol has a molecular weight of 132.20 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropan-1-ol is sourced from PubChem (CID 3032854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).