3-heptoxypropane-1,2-diol

C10H22O3 — CID 10313465

IUPAC3-heptoxypropane-1,2-diol
SMILESCCCCCCCOCC(O)CO
InChIInChI=1S/C10H22O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3
InChIKeyLUCBXPCLWJFUFS-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.33
Rot. Bonds9

About 3-heptoxypropane-1,2-diol

3-heptoxypropane-1,2-diol (PubChem CID 10313465) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is 3-heptoxypropane-1,2-diol.

Molecular Properties

Compound Name3-heptoxypropane-1,2-diol
PubChem CID10313465
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name3-heptoxypropane-1,2-diol
SMILESCCCCCCCOCC(O)CO
InChIInChI=1S/C10H22O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3
InChIKeyLUCBXPCLWJFUFS-UHFFFAOYSA-N
XLogP1.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.33
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 3-heptoxypropane-1,2-diol?
The IUPAC name of 3-heptoxypropane-1,2-diol (CID 10313465) is 3-heptoxypropane-1,2-diol.
What is the SMILES notation for 3-heptoxypropane-1,2-diol?
The canonical SMILES for 3-heptoxypropane-1,2-diol is CCCCCCCOCC(O)CO.
What is the InChIKey of 3-heptoxypropane-1,2-diol?
The InChIKey is LUCBXPCLWJFUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3.
What are the key properties of 3-heptoxypropane-1,2-diol?
3-heptoxypropane-1,2-diol has a molecular weight of 190.28 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxypropane-1,2-diol is sourced from PubChem (CID 10313465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).