3-heptoxypropane-1,2-diol;hydrate

C10H24O4 — CID 22908564

IUPAC3-heptoxypropane-1,2-diol;hydrate
SMILESCCCCCCCOCC(O)CO.O
InChIInChI=1S/C10H22O3.H2O/c1-2-3-4-5-6-7-13-9-10(12)8-11;/h10-12H,2-9H2,1H3;1H2
InChIKeyMZWLPXIJYXHXDC-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.50
Rot. Bonds9

About 3-heptoxypropane-1,2-diol;hydrate

3-heptoxypropane-1,2-diol;hydrate (PubChem CID 22908564) has the molecular formula C10H24O4 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-heptoxypropane-1,2-diol;hydrate.

Molecular Properties

Compound Name3-heptoxypropane-1,2-diol;hydrate
PubChem CID22908564
Molecular FormulaC10H24O4
Molecular Weight208.30 g/mol
Exact Mass208.17
IUPAC Name3-heptoxypropane-1,2-diol;hydrate
SMILESCCCCCCCOCC(O)CO.O
InChIInChI=1S/C10H22O3.H2O/c1-2-3-4-5-6-7-13-9-10(12)8-11;/h10-12H,2-9H2,1H3;1H2
InChIKeyMZWLPXIJYXHXDC-UHFFFAOYSA-N
XLogP0.50
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.50
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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Related Compounds

(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
3-hexoxypropane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174323318
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
CID 11422688

Frequently Asked Questions

What is the IUPAC name of 3-heptoxypropane-1,2-diol;hydrate?
The IUPAC name of 3-heptoxypropane-1,2-diol;hydrate (CID 22908564) is 3-heptoxypropane-1,2-diol;hydrate.
What is the SMILES notation for 3-heptoxypropane-1,2-diol;hydrate?
The canonical SMILES for 3-heptoxypropane-1,2-diol;hydrate is CCCCCCCOCC(O)CO.O.
What is the InChIKey of 3-heptoxypropane-1,2-diol;hydrate?
The InChIKey is MZWLPXIJYXHXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3.H2O/c1-2-3-4-5-6-7-13-9-10(12)8-11;/h10-12H,2-9H2,1H3;1H2.
What are the key properties of 3-heptoxypropane-1,2-diol;hydrate?
3-heptoxypropane-1,2-diol;hydrate has a molecular weight of 208.30 g/mol, XLogP of 0.50, 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;hydrate is sourced from PubChem (CID 22908564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).