bis(hydroxymethyl) hexanedioate

C8H14O6 — CID 22892542

IUPACbis(hydroxymethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCO)OCO
InChIInChI=1S/C8H14O6/c9-5-13-7(11)3-1-2-4-8(12)14-6-10/h9-10H,1-6H2
InChIKeyNVQRLSGTBGUHLH-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.47
Rot. Bonds7

About bis(hydroxymethyl) hexanedioate

bis(hydroxymethyl) hexanedioate (PubChem CID 22892542) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is bis(hydroxymethyl) hexanedioate.

Molecular Properties

Compound Namebis(hydroxymethyl) hexanedioate
PubChem CID22892542
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Namebis(hydroxymethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCO)OCO
InChIInChI=1S/C8H14O6/c9-5-13-7(11)3-1-2-4-8(12)14-6-10/h9-10H,1-6H2
InChIKeyNVQRLSGTBGUHLH-UHFFFAOYSA-N
XLogP-0.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(hydroxymethyl) pentanedioate
CID 56975769
hydroxymethyl tetratriacontanoate
CID 141312892
hydroxymethyl nonanoate
CID 118275970
sodium;hydride;hydroxymethyl tridecanoate
CID 175516324
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
6-(hydroxymethoxy)-6-oxohexanoic acid;1,3,5-triazine-2,4,6-triamine
CID 174906007
2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate
CID 174576056
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate
CID 123989989
diethyl hexanedioate
CID 160747628
bis(4-hydroxybutyl) octanedioate
CID 58519863

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl) hexanedioate?
The IUPAC name of bis(hydroxymethyl) hexanedioate (CID 22892542) is bis(hydroxymethyl) hexanedioate.
What is the SMILES notation for bis(hydroxymethyl) hexanedioate?
The canonical SMILES for bis(hydroxymethyl) hexanedioate is O=C(CCCCC(=O)OCO)OCO.
What is the InChIKey of bis(hydroxymethyl) hexanedioate?
The InChIKey is NVQRLSGTBGUHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c9-5-13-7(11)3-1-2-4-8(12)14-6-10/h9-10H,1-6H2.
What are the key properties of bis(hydroxymethyl) hexanedioate?
bis(hydroxymethyl) hexanedioate has a molecular weight of 206.19 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl) hexanedioate is sourced from PubChem (CID 22892542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).