2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol

C8H16O4 — CID 54046083

IUPAC2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol
SMILESC=CCC(O)C(CO)(CO)CO
InChIInChI=1S/C8H16O4/c1-2-3-7(12)8(4-9,5-10)6-11/h2,7,9-12H,1,3-6H2
InChIKeyLPRLIVJDMBOLHR-UHFFFAOYSA-N
MW176.21 g/mol
LogP-1.11
Rot. Bonds6

About 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol

2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol (PubChem CID 54046083) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol
PubChem CID54046083
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol
SMILESC=CCC(O)C(CO)(CO)CO
InChIInChI=1S/C8H16O4/c1-2-3-7(12)8(4-9,5-10)6-11/h2,7,9-12H,1,3-6H2
InChIKeyLPRLIVJDMBOLHR-UHFFFAOYSA-N
XLogP-1.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol (CID 54046083) is 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol is C=CCC(O)C(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol?
The InChIKey is LPRLIVJDMBOLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-3-7(12)8(4-9,5-10)6-11/h2,7,9-12H,1,3-6H2.
What are the key properties of 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol?
2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol has a molecular weight of 176.21 g/mol, XLogP of -1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)hex-5-ene-1,3-diol is sourced from PubChem (CID 54046083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).