2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol

C12H26O7 — CID 87259070

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol
SMILESCC(CO)C(CO)(CO)C(CO)OCCOCCO
InChIInChI=1S/C12H26O7/c1-10(6-14)12(8-16,9-17)11(7-15)19-5-4-18-3-2-13/h10-11,13-17H,2-9H2,1H3
InChIKeyOOMOTBWWMPFZMJ-UHFFFAOYSA-N
MW282.33 g/mol
LogP-2.03
Rot. Bonds12

About 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol

2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol (PubChem CID 87259070) has the molecular formula C12H26O7 and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol
PubChem CID87259070
Molecular FormulaC12H26O7
Molecular Weight282.33 g/mol
Exact Mass282.17
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol
SMILESCC(CO)C(CO)(CO)C(CO)OCCOCCO
InChIInChI=1S/C12H26O7/c1-10(6-14)12(8-16,9-17)11(7-15)19-5-4-18-3-2-13/h10-11,13-17H,2-9H2,1H3
InChIKeyOOMOTBWWMPFZMJ-UHFFFAOYSA-N
XLogP-2.03
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol (CID 87259070) is 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol is CC(CO)C(CO)(CO)C(CO)OCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol?
The InChIKey is OOMOTBWWMPFZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O7/c1-10(6-14)12(8-16,9-17)11(7-15)19-5-4-18-3-2-13/h10-11,13-17H,2-9H2,1H3.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol?
2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol has a molecular weight of 282.33 g/mol, XLogP of -2.03, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]-3,3-bis(hydroxymethyl)-4-methylpentane-1,5-diol is sourced from PubChem (CID 87259070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).