1-(3-hydroxypropoxy)propan-1-ol;propanoic acid

C9H20O5 — CID 71440134

IUPAC1-(3-hydroxypropoxy)propan-1-ol;propanoic acid
SMILESCCC(=O)O.CCC(O)OCCCO
InChIInChI=1S/C6H14O3.C3H6O2/c1-2-6(8)9-5-3-4-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H2,1H3,(H,4,5)
InChIKeyPAZJRJIGNNZEEU-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.59
Rot. Bonds6

About 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid

1-(3-hydroxypropoxy)propan-1-ol;propanoic acid (PubChem CID 71440134) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid.

Molecular Properties

Compound Name1-(3-hydroxypropoxy)propan-1-ol;propanoic acid
PubChem CID71440134
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name1-(3-hydroxypropoxy)propan-1-ol;propanoic acid
SMILESCCC(=O)O.CCC(O)OCCCO
InChIInChI=1S/C6H14O3.C3H6O2/c1-2-6(8)9-5-3-4-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H2,1H3,(H,4,5)
InChIKeyPAZJRJIGNNZEEU-UHFFFAOYSA-N
XLogP0.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.59
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

3-(3-hydroxypropoxy)pentanoic acid
CID 114988912
propanoic acid;tridecane-1,13-diol
CID 175109427
hexane-1,6-diol;propanoic acid
CID 87606628
1-heptoxypropan-1-ol
CID 19598529
1-undecoxypropan-1-ol
CID 139971923
1-(2-fluoroethoxy)propan-1-ol
CID 142878325
3-hydroxypropoxymethanediol
CID 54044719
3-[(2R)-butan-2-yl]oxypropan-1-ol
CID 5315839
1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
6-(1-hydroxypropoxy)hexane-1,1-diol
CID 59547424
hexane-1,5-diol;propanoic acid
CID 175133260
1-propoxypropan-1-ol;hydrate
CID 174406445

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid?
The IUPAC name of 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid (CID 71440134) is 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid.
What is the SMILES notation for 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid?
The canonical SMILES for 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid is CCC(=O)O.CCC(O)OCCCO.
What is the InChIKey of 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid?
The InChIKey is PAZJRJIGNNZEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H6O2/c1-2-6(8)9-5-3-4-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid?
1-(3-hydroxypropoxy)propan-1-ol;propanoic acid has a molecular weight of 208.25 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropoxy)propan-1-ol;propanoic acid is sourced from PubChem (CID 71440134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).