4-oxooct-7-enyl 2,2-dimethylbutanoate

C14H24O3 — CID 58175801

IUPAC4-oxooct-7-enyl 2,2-dimethylbutanoate
SMILESC=CCCC(=O)CCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H24O3/c1-5-7-9-12(15)10-8-11-17-13(16)14(3,4)6-2/h5H,1,6-11H2,2-4H3
InChIKeyDFGMNYACCYUSRR-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds9

About 4-oxooct-7-enyl 2,2-dimethylbutanoate

4-oxooct-7-enyl 2,2-dimethylbutanoate (PubChem CID 58175801) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-oxooct-7-enyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-oxooct-7-enyl 2,2-dimethylbutanoate
PubChem CID58175801
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-oxooct-7-enyl 2,2-dimethylbutanoate
SMILESC=CCCC(=O)CCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H24O3/c1-5-7-9-12(15)10-8-11-17-13(16)14(3,4)6-2/h5H,1,6-11H2,2-4H3
InChIKeyDFGMNYACCYUSRR-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Oxo-1-prop-2-enylcyclopentyl)ethyl acetate
CID 10013344
4-Pentenoic acid, 2-methyl-, octyl ester
CID 91694687
4-Pentenoic acid, 2-methyl-, heptyl ester
CID 91694789
4-Pentenoic acid, 2-methyl-, nonyl ester
CID 91695095
Dec-9-enyl 2,2-dimethylpropanoate
CID 102300633
7-Octenoic acid, 3,3-dimethyl-, ethyl ester
CID 549567
Dec-9-enyl 2,2-dimethylbutanoate
CID 57810933
(5-Methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate
CID 58175807
Hex-5-enyl 2,2-dimethylbutanoate
CID 58715975
Oct-7-enyl 2,2-dimethylpropanoate
CID 72190949
Oct-7-enyl butanoate
CID 85627114
2,2-Dimethyloct-7-enoic acid ethyl ester
CID 85729201

Frequently Asked Questions

What is the IUPAC name of 4-oxooct-7-enyl 2,2-dimethylbutanoate?
The IUPAC name of 4-oxooct-7-enyl 2,2-dimethylbutanoate (CID 58175801) is 4-oxooct-7-enyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-oxooct-7-enyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-oxooct-7-enyl 2,2-dimethylbutanoate is C=CCCC(=O)CCCOC(=O)C(C)(C)CC.
What is the InChIKey of 4-oxooct-7-enyl 2,2-dimethylbutanoate?
The InChIKey is DFGMNYACCYUSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-7-9-12(15)10-8-11-17-13(16)14(3,4)6-2/h5H,1,6-11H2,2-4H3.
What are the key properties of 4-oxooct-7-enyl 2,2-dimethylbutanoate?
4-oxooct-7-enyl 2,2-dimethylbutanoate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxooct-7-enyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58175801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).