3-ethylpentoxymethanediol

C8H18O3 — CID 87989983

IUPAC3-ethylpentoxymethanediol
SMILESCCC(CC)CCOC(O)O
InChIInChI=1S/C8H18O3/c1-3-7(4-2)5-6-11-8(9)10/h7-10H,3-6H2,1-2H3
InChIKeyVRLWWICPTZQBMB-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.10
Rot. Bonds6

About 3-ethylpentoxymethanediol

3-ethylpentoxymethanediol (PubChem CID 87989983) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-ethylpentoxymethanediol.

Molecular Properties

Compound Name3-ethylpentoxymethanediol
PubChem CID87989983
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name3-ethylpentoxymethanediol
SMILESCCC(CC)CCOC(O)O
InChIInChI=1S/C8H18O3/c1-3-7(4-2)5-6-11-8(9)10/h7-10H,3-6H2,1-2H3
InChIKeyVRLWWICPTZQBMB-UHFFFAOYSA-N
XLogP1.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylpentoxymethanediol?
The IUPAC name of 3-ethylpentoxymethanediol (CID 87989983) is 3-ethylpentoxymethanediol.
What is the SMILES notation for 3-ethylpentoxymethanediol?
The canonical SMILES for 3-ethylpentoxymethanediol is CCC(CC)CCOC(O)O.
What is the InChIKey of 3-ethylpentoxymethanediol?
The InChIKey is VRLWWICPTZQBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-3-7(4-2)5-6-11-8(9)10/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-ethylpentoxymethanediol?
3-ethylpentoxymethanediol has a molecular weight of 162.23 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentoxymethanediol is sourced from PubChem (CID 87989983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).