2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol

C12H22O6 — CID 91163460

IUPAC2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol
SMILESOCCCCC(O)C(O)C#CC(CO)(CO)CO
InChIInChI=1S/C12H22O6/c13-6-2-1-3-10(17)11(18)4-5-12(7-14,8-15)9-16/h10-11,13-18H,1-3,6-9H2
InChIKeyDMMUJYCGUVMHFE-UHFFFAOYSA-N
MW262.30 g/mol
LogP-2.16
Rot. Bonds8

About 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol

2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol (PubChem CID 91163460) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol
PubChem CID91163460
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol
SMILESOCCCCC(O)C(O)C#CC(CO)(CO)CO
InChIInChI=1S/C12H22O6/c13-6-2-1-3-10(17)11(18)4-5-12(7-14,8-15)9-16/h10-11,13-18H,1-3,6-9H2
InChIKeyDMMUJYCGUVMHFE-UHFFFAOYSA-N
XLogP-2.16
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.30
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol?
The IUPAC name of 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol (CID 91163460) is 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol?
The canonical SMILES for 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol is OCCCCC(O)C(O)C#CC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol?
The InChIKey is DMMUJYCGUVMHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c13-6-2-1-3-10(17)11(18)4-5-12(7-14,8-15)9-16/h10-11,13-18H,1-3,6-9H2.
What are the key properties of 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol?
2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol has a molecular weight of 262.30 g/mol, XLogP of -2.16, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)dec-3-yne-1,5,6,10-tetrol is sourced from PubChem (CID 91163460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).