(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol

C7H16O5 — CID 89386326

IUPAC(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol
SMILESCCOC(OCCO)[C@@H](O)CO
InChIInChI=1S/C7H16O5/c1-2-11-7(6(10)5-9)12-4-3-8/h6-10H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeyPEJWCRXVQKYPMX-PKPIPKONSA-N
MW180.20 g/mol
LogP-1.29
Rot. Bonds7

About (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol

(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol (PubChem CID 89386326) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol
PubChem CID89386326
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Name(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol
SMILESCCOC(OCCO)[C@@H](O)CO
InChIInChI=1S/C7H16O5/c1-2-11-7(6(10)5-9)12-4-3-8/h6-10H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeyPEJWCRXVQKYPMX-PKPIPKONSA-N
XLogP-1.29
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1,1-diethoxy-3-fluoropropan-2-ol
CID 131846513
1-propoxypropane-1,2,3-triol
CID 19757638
(1R,2S)-1-ethoxybutane-1,2,3,4-tetrol
CID 89316162
2,3-diethoxy-4-(2-hydroxyethoxy)pentane-1,5-diol
CID 90387499
3-ethoxy-4-methylpentane-1,2-diol
CID 23384895
(2S)-3-(diethylamino)-1,1-diethoxypropan-2-ol
CID 95562516
5-(2-hydroxyethoxy)hexane-1,2,3,4,6-pentol
CID 86156615
1,1-diethoxypent-4-yn-2-ol
CID 79495751
1,1-diethoxy-4-methylidenehexan-2-ol
CID 79495661
3-propoxyhexane-1,2-diol
CID 90013661
2-(1-ethoxyprop-2-ynoxy)ethanol
CID 175543174
(2S)-2-(2-hydroxyethoxy)propan-1-ol
CID 87093044

Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol?
The IUPAC name of (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol (CID 89386326) is (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol.
What is the SMILES notation for (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol?
The canonical SMILES for (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol is CCOC(OCCO)[C@@H](O)CO.
What is the InChIKey of (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol?
The InChIKey is PEJWCRXVQKYPMX-PKPIPKONSA-N. The full InChI is InChI=1S/C7H16O5/c1-2-11-7(6(10)5-9)12-4-3-8/h6-10H,2-5H2,1H3/t6-,7?/m0/s1.
What are the key properties of (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol?
(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol has a molecular weight of 180.20 g/mol, XLogP of -1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol is sourced from PubChem (CID 89386326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).