[2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate

C27H40O8 — CID 129157291

IUPAC[2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCC)CC(=O)OC1CCCC(C)C1(OC(=O)C(=C)C)CC(=O)OC1C(C)C
InChIInChI=1S/C27H40O8/c1-9-13-26(34-24(30)17(4)5)14-21(28)32-20(26)12-10-11-19(8)27(35-25(31)18(6)7)15-22(29)33-23(27)16(2)3/h16,19-20,23H,4,6,9-15H2,1-3,5,7-8H3
InChIKeySJKXXEADPBJCRS-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.60
Rot. Bonds12

About [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate

[2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate (PubChem CID 129157291) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate
PubChem CID129157291
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name[2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCC)CC(=O)OC1CCCC(C)C1(OC(=O)C(=C)C)CC(=O)OC1C(C)C
InChIInChI=1S/C27H40O8/c1-9-13-26(34-24(30)17(4)5)14-21(28)32-20(26)12-10-11-19(8)27(35-25(31)18(6)7)15-22(29)33-23(27)16(2)3/h16,19-20,23H,4,6,9-15H2,1-3,5,7-8H3
InChIKeySJKXXEADPBJCRS-UHFFFAOYSA-N
XLogP4.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate (CID 129157291) is [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CCC)CC(=O)OC1CCCC(C)C1(OC(=O)C(=C)C)CC(=O)OC1C(C)C.
What is the InChIKey of [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate?
The InChIKey is SJKXXEADPBJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O8/c1-9-13-26(34-24(30)17(4)5)14-21(28)32-20(26)12-10-11-19(8)27(35-25(31)18(6)7)15-22(29)33-23(27)16(2)3/h16,19-20,23H,4,6,9-15H2,1-3,5,7-8H3.
What are the key properties of [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate?
[2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate has a molecular weight of 492.61 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(2-methylprop-2-enoyloxy)-5-oxo-2-propan-2-yloxolan-3-yl]pentyl]-5-oxo-3-propyloxolan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129157291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).