butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

C18H30O4 — CID 118392336

IUPACbutyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCCCCOC(=O)C1CC(C)(C(C)C)C23OC2(O3)C1C(C)C
InChIInChI=1S/C18H30O4/c1-7-8-9-20-15(19)13-10-16(6,12(4)5)18-17(21-18,22-18)14(13)11(2)3/h11-14H,7-10H2,1-6H3
InChIKeySGCLOEYEJCDSAC-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.74
Rot. Bonds6

About butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (PubChem CID 118392336) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
PubChem CID118392336
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namebutyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCCCCOC(=O)C1CC(C)(C(C)C)C23OC2(O3)C1C(C)C
InChIInChI=1S/C18H30O4/c1-7-8-9-20-15(19)13-10-16(6,12(4)5)18-17(21-18,22-18)14(13)11(2)3/h11-14H,7-10H2,1-6H3
InChIKeySGCLOEYEJCDSAC-UHFFFAOYSA-N
XLogP3.74
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
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
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 131862738
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
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
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446

Frequently Asked Questions

What is the IUPAC name of butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The IUPAC name of butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (CID 118392336) is butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.
What is the SMILES notation for butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The canonical SMILES for butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is CCCCOC(=O)C1CC(C)(C(C)C)C23OC2(O3)C1C(C)C.
What is the InChIKey of butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The InChIKey is SGCLOEYEJCDSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-8-9-20-15(19)13-10-16(6,12(4)5)18-17(21-18,22-18)14(13)11(2)3/h11-14H,7-10H2,1-6H3.
What are the key properties of butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methyl-2,5-di(propan-2-yl)-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is sourced from PubChem (CID 118392336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).