3-butyloxan-4-ol

C9H18O2 — CID 90995016

IUPAC3-butyloxan-4-ol
SMILESCCCCC1COCCC1O
InChIInChI=1S/C9H18O2/c1-2-3-4-8-7-11-6-5-9(8)10/h8-10H,2-7H2,1H3
InChIKeyMWFVMVJSGGIDDJ-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.57
Rot. Bonds3

About 3-butyloxan-4-ol

3-butyloxan-4-ol (PubChem CID 90995016) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-butyloxan-4-ol.

Molecular Properties

Compound Name3-butyloxan-4-ol
PubChem CID90995016
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-butyloxan-4-ol
SMILESCCCCC1COCCC1O
InChIInChI=1S/C9H18O2/c1-2-3-4-8-7-11-6-5-9(8)10/h8-10H,2-7H2,1H3
InChIKeyMWFVMVJSGGIDDJ-UHFFFAOYSA-N
XLogP1.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyloxan-4-ol?
The IUPAC name of 3-butyloxan-4-ol (CID 90995016) is 3-butyloxan-4-ol.
What is the SMILES notation for 3-butyloxan-4-ol?
The canonical SMILES for 3-butyloxan-4-ol is CCCCC1COCCC1O.
What is the InChIKey of 3-butyloxan-4-ol?
The InChIKey is MWFVMVJSGGIDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-3-4-8-7-11-6-5-9(8)10/h8-10H,2-7H2,1H3.
What are the key properties of 3-butyloxan-4-ol?
3-butyloxan-4-ol has a molecular weight of 158.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyloxan-4-ol is sourced from PubChem (CID 90995016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).