propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene

C9H18O4 — CID 175245535

IUPACpropane-1,1,1-triol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CCC(O)(O)O
InChIInChI=1S/C6H10O.C3H8O3/c1-3-5-7-6-4-2;1-2-3(4,5)6/h3-4H,1-2,5-6H2;4-6H,2H2,1H3
InChIKeyBRNCTRHZMSWFDI-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.40
Rot. Bonds5

About propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene

propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene (PubChem CID 175245535) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Namepropane-1,1,1-triol;3-prop-2-enoxyprop-1-ene
PubChem CID175245535
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namepropane-1,1,1-triol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CCC(O)(O)O
InChIInChI=1S/C6H10O.C3H8O3/c1-3-5-7-6-4-2;1-2-3(4,5)6/h3-4H,1-2,5-6H2;4-6H,2H2,1H3
InChIKeyBRNCTRHZMSWFDI-UHFFFAOYSA-N
XLogP0.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 87625662
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CID 175414947
Potassium allyloxide
CID 87828396
propan-1-amine;3-prop-2-enoxyprop-1-ene
CID 88606342
azane;3-prop-2-enoxyprop-1-ene;hydrochloride
CID 173111955
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
3-methyl-1-prop-2-enoxybut-2-ene
CID 11366991
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CID 173130431

Frequently Asked Questions

What is the IUPAC name of propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene?
The IUPAC name of propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene (CID 175245535) is propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.CCC(O)(O)O.
What is the InChIKey of propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene?
The InChIKey is BRNCTRHZMSWFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H8O3/c1-3-5-7-6-4-2;1-2-3(4,5)6/h3-4H,1-2,5-6H2;4-6H,2H2,1H3.
What are the key properties of propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene?
propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene has a molecular weight of 190.24 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,1-triol;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 175245535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).