butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C14H22O3 — CID 54196861

IUPACbutyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCCCOC(=O)C1CC2(C)CC1(C)C1OC12
InChIInChI=1S/C14H22O3/c1-4-5-6-16-12(15)9-7-13(2)8-14(9,3)11-10(13)17-11/h9-11H,4-8H2,1-3H3
InChIKeyPMKVKWITLOEPEF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds4

About butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 54196861) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Namebutyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID54196861
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namebutyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCCCOC(=O)C1CC2(C)CC1(C)C1OC12
InChIInChI=1S/C14H22O3/c1-4-5-6-16-12(15)9-7-13(2)8-14(9,3)11-10(13)17-11/h9-11H,4-8H2,1-3H3
InChIKeyPMKVKWITLOEPEF-UHFFFAOYSA-N
XLogP2.53
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid
CID 170354774
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 131862738
butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
CID 15496932
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
CID 101310464
didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
CID 101310607
butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate
CID 166759913
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677

Frequently Asked Questions

What is the IUPAC name of butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 54196861) is butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is CCCCOC(=O)C1CC2(C)CC1(C)C1OC12.
What is the InChIKey of butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is PMKVKWITLOEPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-16-12(15)9-7-13(2)8-14(9,3)11-10(13)17-11/h9-11H,4-8H2,1-3H3.
What are the key properties of butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 54196861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).