hexa-1,5-diene;propane-1,2,3-triol

C9H18O3 — CID 91872897

IUPAChexa-1,5-diene;propane-1,2,3-triol
SMILESC=CCCC=C.OCC(O)CO
InChIInChI=1S/C6H10.C3H8O3/c1-3-5-6-4-2;4-1-3(6)2-5/h3-4H,1-2,5-6H2;3-6H,1-2H2
InChIKeyKEACOUOVZZSCFH-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.47
Rot. Bonds5

About hexa-1,5-diene;propane-1,2,3-triol

hexa-1,5-diene;propane-1,2,3-triol (PubChem CID 91872897) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is hexa-1,5-diene;propane-1,2,3-triol.

Molecular Properties

Compound Namehexa-1,5-diene;propane-1,2,3-triol
PubChem CID91872897
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namehexa-1,5-diene;propane-1,2,3-triol
SMILESC=CCCC=C.OCC(O)CO
InChIInChI=1S/C6H10.C3H8O3/c1-3-5-6-4-2;4-1-3(6)2-5/h3-4H,1-2,5-6H2;3-6H,1-2H2
InChIKeyKEACOUOVZZSCFH-UHFFFAOYSA-N
XLogP0.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadec-1-ene;propane-1,2,3-triol
CID 87523216
3-(but-3-enylamino)propane-1,2-diol
CID 66175706
sodium;hydride;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
CID 173191525
bis(propane-1,2,3-triol);undec-10-enoic acid
CID 175703798
4-but-3-enoxybutane-1,2-diol
CID 171403139
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
propane-1,2,3-triol;tetrahydrochloride
CID 163704230
gold;propane-1,2,3-triol
CID 87239797
CID 160843248
CID 160843248
(2R,4R)-nonadec-18-ene-1,2,4-triol
CID 171749801
but-1-ene;propane-1,2,3-triol;prop-2-enal
CID 158613098
magnesium;propane-1,2,3-triol;dihydroxide
CID 159793120

Frequently Asked Questions

What is the IUPAC name of hexa-1,5-diene;propane-1,2,3-triol?
The IUPAC name of hexa-1,5-diene;propane-1,2,3-triol (CID 91872897) is hexa-1,5-diene;propane-1,2,3-triol.
What is the SMILES notation for hexa-1,5-diene;propane-1,2,3-triol?
The canonical SMILES for hexa-1,5-diene;propane-1,2,3-triol is C=CCCC=C.OCC(O)CO.
What is the InChIKey of hexa-1,5-diene;propane-1,2,3-triol?
The InChIKey is KEACOUOVZZSCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C3H8O3/c1-3-5-6-4-2;4-1-3(6)2-5/h3-4H,1-2,5-6H2;3-6H,1-2H2.
What are the key properties of hexa-1,5-diene;propane-1,2,3-triol?
hexa-1,5-diene;propane-1,2,3-triol has a molecular weight of 174.24 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-diene;propane-1,2,3-triol is sourced from PubChem (CID 91872897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).