2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate

C14H24O5 — CID 175079835

IUPAC2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate
SMILESCCCCCC(C)C(=O)OC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O5/c1-6-7-8-9-10(2)11(15)18-12(16)13(17)19-14(3,4)5/h10H,6-9H2,1-5H3
InChIKeyHHZKSFSSOBVCSM-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.61
Rot. Bonds5

About 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate

2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate (PubChem CID 175079835) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate
PubChem CID175079835
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate
SMILESCCCCCC(C)C(=O)OC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O5/c1-6-7-8-9-10(2)11(15)18-12(16)13(17)19-14(3,4)5/h10H,6-9H2,1-5H3
InChIKeyHHZKSFSSOBVCSM-UHFFFAOYSA-N
XLogP2.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl 2-aminooctadecanoate
CID 85318598
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
tert-butyl 2-(decylamino)decanoate
CID 151255865
[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
CID 11169447
tert-butyl 2-butyloctanoate
CID 141041345
methyl (2R)-2-methyltetradecanoate
CID 163045577
propanoyl 2-methylhexanoate
CID 123237925
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate?
The IUPAC name of 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate (CID 175079835) is 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate.
What is the SMILES notation for 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate?
The canonical SMILES for 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate is CCCCCC(C)C(=O)OC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate?
The InChIKey is HHZKSFSSOBVCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-6-7-8-9-10(2)11(15)18-12(16)13(17)19-14(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate?
2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate has a molecular weight of 272.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate is sourced from PubChem (CID 175079835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).