2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C27H48O5 — CID 139363273

IUPAC2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)COC(=O)C1CC2(C(OCC(CC)C(C)C)OCC(CC)C(C)C)C=CC1O2
InChIInChI=1S/C27H48O5/c1-9-20(8)15-29-25(28)23-14-27(13-12-24(23)32-27)26(30-16-21(10-2)18(4)5)31-17-22(11-3)19(6)7/h12-13,18-24,26H,9-11,14-17H2,1-8H3
InChIKeySKXYSABSUGBXBS-UHFFFAOYSA-N
MW452.68 g/mol
LogP6.01
Rot. Bonds15

About 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139363273) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139363273
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Name2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)COC(=O)C1CC2(C(OCC(CC)C(C)C)OCC(CC)C(C)C)C=CC1O2
InChIInChI=1S/C27H48O5/c1-9-20(8)15-29-25(28)23-14-27(13-12-24(23)32-27)26(30-16-21(10-2)18(4)5)31-17-22(11-3)19(6)7/h12-13,18-24,26H,9-11,14-17H2,1-8H3
InChIKeySKXYSABSUGBXBS-UHFFFAOYSA-N
XLogP6.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139363273) is 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(C)COC(=O)C1CC2(C(OCC(CC)C(C)C)OCC(CC)C(C)C)C=CC1O2.
What is the InChIKey of 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SKXYSABSUGBXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O5/c1-9-20(8)15-29-25(28)23-14-27(13-12-24(23)32-27)26(30-16-21(10-2)18(4)5)31-17-22(11-3)19(6)7/h12-13,18-24,26H,9-11,14-17H2,1-8H3.
What are the key properties of 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 452.68 g/mol, XLogP of 6.01, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-[bis(2-ethyl-3-methylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139363273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).