bis(hydroxymethyl) pentanedioate

C7H12O6 — CID 56975769

IUPACbis(hydroxymethyl) pentanedioate
SMILESO=C(CCCC(=O)OCO)OCO
InChIInChI=1S/C7H12O6/c8-4-12-6(10)2-1-3-7(11)13-5-9/h8-9H,1-5H2
InChIKeyJKPSEJHBPIZNOW-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.86
Rot. Bonds6

About bis(hydroxymethyl) pentanedioate

bis(hydroxymethyl) pentanedioate (PubChem CID 56975769) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is bis(hydroxymethyl) pentanedioate.

Molecular Properties

Compound Namebis(hydroxymethyl) pentanedioate
PubChem CID56975769
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Namebis(hydroxymethyl) pentanedioate
SMILESO=C(CCCC(=O)OCO)OCO
InChIInChI=1S/C7H12O6/c8-4-12-6(10)2-1-3-7(11)13-5-9/h8-9H,1-5H2
InChIKeyJKPSEJHBPIZNOW-UHFFFAOYSA-N
XLogP-0.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(hydroxymethyl) hexanedioate
CID 22892542
hydroxymethyl tetratriacontanoate
CID 141312892
hydroxymethyl nonanoate
CID 118275970
sodium;hydride;hydroxymethyl tridecanoate
CID 175516324
2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate
CID 174576056
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
6-(hydroxymethoxy)-6-oxohexanoic acid;1,3,5-triazine-2,4,6-triamine
CID 174906007
hydroxymethyl pent-4-enoate
CID 175918381
bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate
CID 123989989
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl) pentanedioate?
The IUPAC name of bis(hydroxymethyl) pentanedioate (CID 56975769) is bis(hydroxymethyl) pentanedioate.
What is the SMILES notation for bis(hydroxymethyl) pentanedioate?
The canonical SMILES for bis(hydroxymethyl) pentanedioate is O=C(CCCC(=O)OCO)OCO.
What is the InChIKey of bis(hydroxymethyl) pentanedioate?
The InChIKey is JKPSEJHBPIZNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c8-4-12-6(10)2-1-3-7(11)13-5-9/h8-9H,1-5H2.
What are the key properties of bis(hydroxymethyl) pentanedioate?
bis(hydroxymethyl) pentanedioate has a molecular weight of 192.17 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl) pentanedioate is sourced from PubChem (CID 56975769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).