4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol

C9H16O4 — CID 154126024

IUPAC4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol
SMILESCC=C(O)C(CO)(CO)C(O)=CC
InChIInChI=1S/C9H16O4/c1-3-7(12)9(5-10,6-11)8(13)4-2/h3-4,10-13H,5-6H2,1-2H3
InChIKeyQAGORCCGMUKXDQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.88
Rot. Bonds4

About 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol

4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol (PubChem CID 154126024) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol
PubChem CID154126024
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol
SMILESCC=C(O)C(CO)(CO)C(O)=CC
InChIInChI=1S/C9H16O4/c1-3-7(12)9(5-10,6-11)8(13)4-2/h3-4,10-13H,5-6H2,1-2H3
InChIKeyQAGORCCGMUKXDQ-UHFFFAOYSA-N
XLogP0.88
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol?
The IUPAC name of 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol (CID 154126024) is 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol.
What is the SMILES notation for 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol?
The canonical SMILES for 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol is CC=C(O)C(CO)(CO)C(O)=CC.
What is the InChIKey of 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol?
The InChIKey is QAGORCCGMUKXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-7(12)9(5-10,6-11)8(13)4-2/h3-4,10-13H,5-6H2,1-2H3.
What are the key properties of 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol?
4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol has a molecular weight of 188.22 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(hydroxymethyl)hepta-2,5-diene-3,5-diol is sourced from PubChem (CID 154126024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).