tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane

About tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane

tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane (PubChem CID 167602576) has the molecular formula C31H62O12 and a molecular weight of 626.83 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane.

Molecular Properties

Compound Name	tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane
PubChem CID	167602576
Molecular Formula	C31H62O12
Molecular Weight	626.83 g/mol
Exact Mass	626.42
IUPAC Name	tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane
SMILES	C1CCOC1.CC(C)(C)OC(=O)CCOCCOCCOCCO.CCCOCCOCCOCCC(=O)OC(C)(C)C
InChI	InChI=1S/C14H28O5.C13H26O6.C4H8O/c1-5-7-16-9-11-18-12-10-17-8-6-13(15)19-14(2,3)4;1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14;1-2-4-5-3-1/h5-12H2,1-4H3;14H,4-11H2,1-3H3;1-4H2
InChIKey	JYBKWMCETINQGT-UHFFFAOYSA-N
XLogP	3.74
TPSA	137.44 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	22
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane?

The IUPAC name of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane (CID 167602576) is tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane.

What is the SMILES notation for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane?

The canonical SMILES for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane is C1CCOC1.CC(C)(C)OC(=O)CCOCCOCCOCCO.CCCOCCOCCOCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane?

The InChIKey is JYBKWMCETINQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5.C13H26O6.C4H8O/c1-5-7-16-9-11-18-12-10-17-8-6-13(15)19-14(2,3)4;1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14;1-2-4-5-3-1/h5-12H2,1-4H3;14H,4-11H2,1-3H3;1-4H2.

What are the key properties of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane?

tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane has a molecular weight of 626.83 g/mol, XLogP of 3.74, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane is sourced from PubChem (CID 167602576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).