butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C17H28O2 — CID 131862738

IUPACbutyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1CC2(C(C)C)C=CC1(C)CC2
InChIInChI=1S/C17H28O2/c1-5-6-11-19-15(18)14-12-17(13(2)3)9-7-16(14,4)8-10-17/h7,9,13-14H,5-6,8,10-12H2,1-4H3
InChIKeyZGHOMKUAOOAGJL-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds5

About butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate

butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 131862738) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID131862738
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namebutyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1CC2(C(C)C)C=CC1(C)CC2
InChIInChI=1S/C17H28O2/c1-5-6-11-19-15(18)14-12-17(13(2)3)9-7-16(14,4)8-10-17/h7,9,13-14H,5-6,8,10-12H2,1-4H3
InChIKeyZGHOMKUAOOAGJL-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 12505854
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
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CID 15496932
2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid
CID 170354774
butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 54196861
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232397
butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 118392336
dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232438
dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
CID 101310464
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate
CID 89246424

Frequently Asked Questions

What is the IUPAC name of butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 131862738) is butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate is CCCCOC(=O)C1CC2(C(C)C)C=CC1(C)CC2.
What is the InChIKey of butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is ZGHOMKUAOOAGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-6-11-19-15(18)14-12-17(13(2)3)9-7-16(14,4)8-10-17/h7,9,13-14H,5-6,8,10-12H2,1-4H3.
What are the key properties of butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 131862738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).