7-methoxyheptane-1,5-diol

C8H18O3 — CID 57129669

IUPAC7-methoxyheptane-1,5-diol
SMILESCOCCC(O)CCCCO
InChIInChI=1S/C8H18O3/c1-11-7-5-8(10)4-2-3-6-9/h8-10H,2-7H2,1H3
InChIKeyZAZUINJICIPDHF-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.55
Rot. Bonds7

About 7-methoxyheptane-1,5-diol

7-methoxyheptane-1,5-diol (PubChem CID 57129669) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 7-methoxyheptane-1,5-diol.

Molecular Properties

Compound Name7-methoxyheptane-1,5-diol
PubChem CID57129669
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name7-methoxyheptane-1,5-diol
SMILESCOCCC(O)CCCCO
InChIInChI=1S/C8H18O3/c1-11-7-5-8(10)4-2-3-6-9/h8-10H,2-7H2,1H3
InChIKeyZAZUINJICIPDHF-UHFFFAOYSA-N
XLogP0.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxyheptane-1,5-diol?
The IUPAC name of 7-methoxyheptane-1,5-diol (CID 57129669) is 7-methoxyheptane-1,5-diol.
What is the SMILES notation for 7-methoxyheptane-1,5-diol?
The canonical SMILES for 7-methoxyheptane-1,5-diol is COCCC(O)CCCCO.
What is the InChIKey of 7-methoxyheptane-1,5-diol?
The InChIKey is ZAZUINJICIPDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-11-7-5-8(10)4-2-3-6-9/h8-10H,2-7H2,1H3.
What are the key properties of 7-methoxyheptane-1,5-diol?
7-methoxyheptane-1,5-diol has a molecular weight of 162.23 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxyheptane-1,5-diol is sourced from PubChem (CID 57129669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).