[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate

C12H23NO6 — CID 90360417

IUPAC[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
SMILESCCC(CO)OC(COC(=O)NCCC(C)=O)OC
InChIInChI=1S/C12H23NO6/c1-4-10(7-14)19-11(17-3)8-18-12(16)13-6-5-9(2)15/h10-11,14H,4-8H2,1-3H3,(H,13,16)
InChIKeyKIVRLNDPIYEIHB-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.45
Rot. Bonds10

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate (PubChem CID 90360417) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate.

Molecular Properties

Compound Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
PubChem CID90360417
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
SMILESCCC(CO)OC(COC(=O)NCCC(C)=O)OC
InChIInChI=1S/C12H23NO6/c1-4-10(7-14)19-11(17-3)8-18-12(16)13-6-5-9(2)15/h10-11,14H,4-8H2,1-3H3,(H,13,16)
InChIKeyKIVRLNDPIYEIHB-UHFFFAOYSA-N
XLogP0.45
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.45
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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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate?
The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate (CID 90360417) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate.
What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate?
The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate is CCC(CO)OC(COC(=O)NCCC(C)=O)OC.
What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate?
The InChIKey is KIVRLNDPIYEIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6/c1-4-10(7-14)19-11(17-3)8-18-12(16)13-6-5-9(2)15/h10-11,14H,4-8H2,1-3H3,(H,13,16).
What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate?
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate has a molecular weight of 277.32 g/mol, XLogP of 0.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate is sourced from PubChem (CID 90360417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).