3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate

C11H20O5 — CID 154080063

IUPAC3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
SMILESCCCC(O)(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O5/c1-6-7-11(14,8(12)15-5)9(13)16-10(2,3)4/h14H,6-7H2,1-5H3
InChIKeyJBWXFZGQNXBJJO-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.03
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate

3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate (PubChem CID 154080063) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
PubChem CID154080063
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
SMILESCCCC(O)(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O5/c1-6-7-11(14,8(12)15-5)9(13)16-10(2,3)4/h14H,6-7H2,1-5H3
InChIKeyJBWXFZGQNXBJJO-UHFFFAOYSA-N
XLogP1.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azanium 2-hydroxy-2-methoxycarbonylpentanoate
CID 139684645
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
tert-butyl (2S)-2-amino-2-hydroxypentanoate
CID 172785158
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273
2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54157326
5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
CID 59440671
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-(hydroxyamino)-2-methylpentanoate
CID 131859710
2-methoxycarbonyl-2-propan-2-ylpentanoic acid
CID 174500981
tert-butyl 2,2-bis(methylperoxy)butanoate
CID 21117928

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate (CID 154080063) is 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate is CCCC(O)(C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate?
The InChIKey is JBWXFZGQNXBJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-6-7-11(14,8(12)15-5)9(13)16-10(2,3)4/h14H,6-7H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate?
3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate has a molecular weight of 232.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate is sourced from PubChem (CID 154080063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).