3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol

C13H28O5 — CID 87374955

IUPAC3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol
SMILESCCCCCCCOC(CO)COCC(O)CO
InChIInChI=1S/C13H28O5/c1-2-3-4-5-6-7-18-13(9-15)11-17-10-12(16)8-14/h12-16H,2-11H2,1H3
InChIKeyRIJHEJFNCQALHQ-UHFFFAOYSA-N
MW264.36 g/mol
LogP0.70
Rot. Bonds13

About 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol

3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol (PubChem CID 87374955) has the molecular formula C13H28O5 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol
PubChem CID87374955
Molecular FormulaC13H28O5
Molecular Weight264.36 g/mol
Exact Mass264.19
IUPAC Name3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol
SMILESCCCCCCCOC(CO)COCC(O)CO
InChIInChI=1S/C13H28O5/c1-2-3-4-5-6-7-18-13(9-15)11-17-10-12(16)8-14/h12-16H,2-11H2,1H3
InChIKeyRIJHEJFNCQALHQ-UHFFFAOYSA-N
XLogP0.70
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-dodecoxy-3-hydroxypropoxy)propane-1,2-diol
CID 54180430
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876

Frequently Asked Questions

What is the IUPAC name of 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol?
The IUPAC name of 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol (CID 87374955) is 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol?
The canonical SMILES for 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol is CCCCCCCOC(CO)COCC(O)CO.
What is the InChIKey of 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol?
The InChIKey is RIJHEJFNCQALHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5/c1-2-3-4-5-6-7-18-13(9-15)11-17-10-12(16)8-14/h12-16H,2-11H2,1H3.
What are the key properties of 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol?
3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol has a molecular weight of 264.36 g/mol, XLogP of 0.70, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol is sourced from PubChem (CID 87374955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).