1-(oxepan-4-yl)propan-1-ol

C9H18O2 — CID 79298601

IUPAC1-(oxepan-4-yl)propan-1-ol
SMILESCCC(O)C1CCCOCC1
InChIInChI=1S/C9H18O2/c1-2-9(10)8-4-3-6-11-7-5-8/h8-10H,2-7H2,1H3
InChIKeyWXZPFKJUMMZLNZ-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.57
Rot. Bonds2

About 1-(oxepan-4-yl)propan-1-ol

1-(oxepan-4-yl)propan-1-ol (PubChem CID 79298601) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-(oxepan-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(oxepan-4-yl)propan-1-ol
PubChem CID79298601
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-(oxepan-4-yl)propan-1-ol
SMILESCCC(O)C1CCCOCC1
InChIInChI=1S/C9H18O2/c1-2-9(10)8-4-3-6-11-7-5-8/h8-10H,2-7H2,1H3
InChIKeyWXZPFKJUMMZLNZ-UHFFFAOYSA-N
XLogP1.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 1-(oxepan-4-yl)propan-1-ol?
The IUPAC name of 1-(oxepan-4-yl)propan-1-ol (CID 79298601) is 1-(oxepan-4-yl)propan-1-ol.
What is the SMILES notation for 1-(oxepan-4-yl)propan-1-ol?
The canonical SMILES for 1-(oxepan-4-yl)propan-1-ol is CCC(O)C1CCCOCC1.
What is the InChIKey of 1-(oxepan-4-yl)propan-1-ol?
The InChIKey is WXZPFKJUMMZLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-9(10)8-4-3-6-11-7-5-8/h8-10H,2-7H2,1H3.
What are the key properties of 1-(oxepan-4-yl)propan-1-ol?
1-(oxepan-4-yl)propan-1-ol has a molecular weight of 158.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxepan-4-yl)propan-1-ol is sourced from PubChem (CID 79298601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).