oxetan-3-yl 2,7-dimethyloctanoate

C13H24O3 — CID 155029124

IUPACoxetan-3-yl 2,7-dimethyloctanoate
SMILESCC(C)CCCCC(C)C(=O)OC1COC1
InChIInChI=1S/C13H24O3/c1-10(2)6-4-5-7-11(3)13(14)16-12-8-15-9-12/h10-12H,4-9H2,1-3H3
InChIKeyNDYUJRFFINTLEE-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds7

About oxetan-3-yl 2,7-dimethyloctanoate

oxetan-3-yl 2,7-dimethyloctanoate (PubChem CID 155029124) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is oxetan-3-yl 2,7-dimethyloctanoate.

Molecular Properties

Compound Nameoxetan-3-yl 2,7-dimethyloctanoate
PubChem CID155029124
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameoxetan-3-yl 2,7-dimethyloctanoate
SMILESCC(C)CCCCC(C)C(=O)OC1COC1
InChIInChI=1S/C13H24O3/c1-10(2)6-4-5-7-11(3)13(14)16-12-8-15-9-12/h10-12H,4-9H2,1-3H3
InChIKeyNDYUJRFFINTLEE-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxetan-3-yl 2-amino-3-methylpentanoate
CID 102606938
oxolan-3-yl 5-amino-2-methylpentanoate
CID 104686034
oxetan-3-yl (2S)-2-amino-4-methylpentanoate
CID 102606734
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
oxetan-3-yl 2-bromopropanoate
CID 119054235
oxetan-3-yl 2-aminopentanoate
CID 102606817
cycloheptyl 6-hydroxy-2-methylhexanoate
CID 122575742
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
oxetan-3-yl 3-aminobutanoate
CID 102606904
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
2,9-dimethyldecanoic acid
CID 22251838
2,11-dimethyldodecanoic acid
CID 22251841

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 2,7-dimethyloctanoate?
The IUPAC name of oxetan-3-yl 2,7-dimethyloctanoate (CID 155029124) is oxetan-3-yl 2,7-dimethyloctanoate.
What is the SMILES notation for oxetan-3-yl 2,7-dimethyloctanoate?
The canonical SMILES for oxetan-3-yl 2,7-dimethyloctanoate is CC(C)CCCCC(C)C(=O)OC1COC1.
What is the InChIKey of oxetan-3-yl 2,7-dimethyloctanoate?
The InChIKey is NDYUJRFFINTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)6-4-5-7-11(3)13(14)16-12-8-15-9-12/h10-12H,4-9H2,1-3H3.
What are the key properties of oxetan-3-yl 2,7-dimethyloctanoate?
oxetan-3-yl 2,7-dimethyloctanoate has a molecular weight of 228.33 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2,7-dimethyloctanoate is sourced from PubChem (CID 155029124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).