2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol

C9H18O3 — CID 154190868

IUPAC2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol
SMILESC=CCCCC(CO)(CO)CO
InChIInChI=1S/C9H18O3/c1-2-3-4-5-9(6-10,7-11)8-12/h2,10-12H,1,3-8H2
InChIKeyUPBIGIAAYUUXSD-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.31
Rot. Bonds7

About 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol

2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol (PubChem CID 154190868) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol
PubChem CID154190868
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol
SMILESC=CCCCC(CO)(CO)CO
InChIInChI=1S/C9H18O3/c1-2-3-4-5-9(6-10,7-11)8-12/h2,10-12H,1,3-8H2
InChIKeyUPBIGIAAYUUXSD-UHFFFAOYSA-N
XLogP0.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.31
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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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol (CID 154190868) is 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol is C=CCCCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol?
The InChIKey is UPBIGIAAYUUXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-2-3-4-5-9(6-10,7-11)8-12/h2,10-12H,1,3-8H2.
What are the key properties of 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol?
2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol has a molecular weight of 174.24 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-pent-4-enylpropane-1,3-diol is sourced from PubChem (CID 154190868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).