oxiran-2-ylmethyl 2,2-dimethylpentanoate

C10H18O3 — CID 14941626

IUPACoxiran-2-ylmethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC1CO1
InChIInChI=1S/C10H18O3/c1-4-5-10(2,3)9(11)13-7-8-6-12-8/h8H,4-7H2,1-3H3
InChIKeyMFTCPDKSJKFUQC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds5

About oxiran-2-ylmethyl 2,2-dimethylpentanoate

oxiran-2-ylmethyl 2,2-dimethylpentanoate (PubChem CID 14941626) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2,2-dimethylpentanoate
PubChem CID14941626
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameoxiran-2-ylmethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC1CO1
InChIInChI=1S/C10H18O3/c1-4-5-10(2,3)9(11)13-7-8-6-12-8/h8H,4-7H2,1-3H3
InChIKeyMFTCPDKSJKFUQC-UHFFFAOYSA-N
XLogP1.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2,2-dimethylpentanoate?
The IUPAC name of oxiran-2-ylmethyl 2,2-dimethylpentanoate (CID 14941626) is oxiran-2-ylmethyl 2,2-dimethylpentanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2,2-dimethylpentanoate?
The canonical SMILES for oxiran-2-ylmethyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2,2-dimethylpentanoate?
The InChIKey is MFTCPDKSJKFUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-10(2,3)9(11)13-7-8-6-12-8/h8H,4-7H2,1-3H3.
What are the key properties of oxiran-2-ylmethyl 2,2-dimethylpentanoate?
oxiran-2-ylmethyl 2,2-dimethylpentanoate has a molecular weight of 186.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2,2-dimethylpentanoate is sourced from PubChem (CID 14941626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).