1-prop-2-enoxypentane-1,1-diol

C8H16O3 — CID 141498883

IUPAC1-prop-2-enoxypentane-1,1-diol
SMILESC=CCOC(O)(O)CCCC
InChIInChI=1S/C8H16O3/c1-3-5-6-8(9,10)11-7-4-2/h4,9-10H,2-3,5-7H2,1H3
InChIKeyIQHZXYLLUZQVDZ-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.02
Rot. Bonds6

About 1-prop-2-enoxypentane-1,1-diol

1-prop-2-enoxypentane-1,1-diol (PubChem CID 141498883) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 1-prop-2-enoxypentane-1,1-diol.

Molecular Properties

Compound Name1-prop-2-enoxypentane-1,1-diol
PubChem CID141498883
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name1-prop-2-enoxypentane-1,1-diol
SMILESC=CCOC(O)(O)CCCC
InChIInChI=1S/C8H16O3/c1-3-5-6-8(9,10)11-7-4-2/h4,9-10H,2-3,5-7H2,1H3
InChIKeyIQHZXYLLUZQVDZ-UHFFFAOYSA-N
XLogP1.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxypentane-1,1-diol?
The IUPAC name of 1-prop-2-enoxypentane-1,1-diol (CID 141498883) is 1-prop-2-enoxypentane-1,1-diol.
What is the SMILES notation for 1-prop-2-enoxypentane-1,1-diol?
The canonical SMILES for 1-prop-2-enoxypentane-1,1-diol is C=CCOC(O)(O)CCCC.
What is the InChIKey of 1-prop-2-enoxypentane-1,1-diol?
The InChIKey is IQHZXYLLUZQVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-5-6-8(9,10)11-7-4-2/h4,9-10H,2-3,5-7H2,1H3.
What are the key properties of 1-prop-2-enoxypentane-1,1-diol?
1-prop-2-enoxypentane-1,1-diol has a molecular weight of 160.21 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxypentane-1,1-diol is sourced from PubChem (CID 141498883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).