[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate

C14H24O2 — CID 157293657

IUPAC[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1/C=C\CCCCC1
InChIInChI=1S/C14H24O2/c1-14(2,3)11-13(15)16-12-9-7-5-4-6-8-10-12/h7,9,12H,4-6,8,10-11H2,1-3H3/b9-7-
InChIKeyQPSOCECWGJQPAB-CLFYSBASSA-N
MW224.34 g/mol
LogP3.85
Rot. Bonds2

About [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate

[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate (PubChem CID 157293657) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
PubChem CID157293657
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1/C=C\CCCCC1
InChIInChI=1S/C14H24O2/c1-14(2,3)11-13(15)16-12-9-7-5-4-6-8-10-12/h7,9,12H,4-6,8,10-11H2,1-3H3/b9-7-
InChIKeyQPSOCECWGJQPAB-CLFYSBASSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohex-2-en-1-yl propanoate
CID 10986464
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293658
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
cyclohept-2-en-1-yl 2,2,2-trifluoroacetate
CID 10465632
[(2E)-cyclooct-2-en-1-yl] N-butylcarbamate
CID 155745211
cyclohept-2-en-1-yl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]-4-oxobutanoate
CID 139979645
cyclohex-2-en-1-yl acetate;methane
CID 159882311
(1Z)-3-hydroperoxycyclodecene
CID 10397221

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate (CID 157293657) is [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OC1/C=C\CCCCC1.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate?
The InChIKey is QPSOCECWGJQPAB-CLFYSBASSA-N. The full InChI is InChI=1S/C14H24O2/c1-14(2,3)11-13(15)16-12-9-7-5-4-6-8-10-12/h7,9,12H,4-6,8,10-11H2,1-3H3/b9-7-.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate?
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate has a molecular weight of 224.34 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 157293657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).