(2S)-3-octoxypropane-1,2-diol

C11H24O3 — CID 15956913

IUPAC(2S)-3-octoxypropane-1,2-diol
SMILESCCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3/t11-/m0/s1
InChIKeyGUPXYSSGJWIURR-NSHDSACASA-N
MW204.31 g/mol
LogP1.72
Rot. Bonds10

About (2S)-3-octoxypropane-1,2-diol

(2S)-3-octoxypropane-1,2-diol (PubChem CID 15956913) has the molecular formula C11H24O3 and a molecular weight of 204.31 g/mol. Its IUPAC name is (2S)-3-octoxypropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-octoxypropane-1,2-diol
PubChem CID15956913
Molecular FormulaC11H24O3
Molecular Weight204.31 g/mol
Exact Mass204.17
IUPAC Name(2S)-3-octoxypropane-1,2-diol
SMILESCCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3/t11-/m0/s1
InChIKeyGUPXYSSGJWIURR-NSHDSACASA-N
XLogP1.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 51.72
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 (2S)-3-octoxypropane-1,2-diol?
The IUPAC name of (2S)-3-octoxypropane-1,2-diol (CID 15956913) is (2S)-3-octoxypropane-1,2-diol.
What is the SMILES notation for (2S)-3-octoxypropane-1,2-diol?
The canonical SMILES for (2S)-3-octoxypropane-1,2-diol is CCCCCCCCOC[C@@H](O)CO.
What is the InChIKey of (2S)-3-octoxypropane-1,2-diol?
The InChIKey is GUPXYSSGJWIURR-NSHDSACASA-N. The full InChI is InChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-3-octoxypropane-1,2-diol?
(2S)-3-octoxypropane-1,2-diol has a molecular weight of 204.31 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-octoxypropane-1,2-diol is sourced from PubChem (CID 15956913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).