1-(3-hydroxypropoxy)hexane-1,2-diol

C9H20O4 — CID 175000015

IUPAC1-(3-hydroxypropoxy)hexane-1,2-diol
SMILESCCCCC(O)C(O)OCCCO
InChIInChI=1S/C9H20O4/c1-2-3-5-8(11)9(12)13-7-4-6-10/h8-12H,2-7H2,1H3
InChIKeySUIFRCWUORGBPH-UHFFFAOYSA-N
MW192.25 g/mol
LogP0.25
Rot. Bonds8

About 1-(3-hydroxypropoxy)hexane-1,2-diol

1-(3-hydroxypropoxy)hexane-1,2-diol (PubChem CID 175000015) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is 1-(3-hydroxypropoxy)hexane-1,2-diol.

Molecular Properties

Compound Name1-(3-hydroxypropoxy)hexane-1,2-diol
PubChem CID175000015
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name1-(3-hydroxypropoxy)hexane-1,2-diol
SMILESCCCCC(O)C(O)OCCCO
InChIInChI=1S/C9H20O4/c1-2-3-5-8(11)9(12)13-7-4-6-10/h8-12H,2-7H2,1H3
InChIKeySUIFRCWUORGBPH-UHFFFAOYSA-N
XLogP0.25
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 22599446
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CID 175387447
1-butoxyoctane-1,8-diol
CID 87774765
3-hydroxypropoxymethanediol
CID 54044719
1-propoxypropane-1,2,3-triol
CID 19757638
2-(3-hydroxypropoxy)pentan-1-ol
CID 150485791
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CID 139884775
1-(5,6-dihydroxydecoxy)decane-5,6-diol
CID 91000275
3-(2-methylhexoxy)propan-1-ol
CID 134975986
3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate
CID 162354268
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxy)hexane-1,2-diol?
The IUPAC name of 1-(3-hydroxypropoxy)hexane-1,2-diol (CID 175000015) is 1-(3-hydroxypropoxy)hexane-1,2-diol.
What is the SMILES notation for 1-(3-hydroxypropoxy)hexane-1,2-diol?
The canonical SMILES for 1-(3-hydroxypropoxy)hexane-1,2-diol is CCCCC(O)C(O)OCCCO.
What is the InChIKey of 1-(3-hydroxypropoxy)hexane-1,2-diol?
The InChIKey is SUIFRCWUORGBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4/c1-2-3-5-8(11)9(12)13-7-4-6-10/h8-12H,2-7H2,1H3.
What are the key properties of 1-(3-hydroxypropoxy)hexane-1,2-diol?
1-(3-hydroxypropoxy)hexane-1,2-diol has a molecular weight of 192.25 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropoxy)hexane-1,2-diol is sourced from PubChem (CID 175000015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).