6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate

C17H24O6 — CID 123810700

IUPAC6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate
SMILESCC=C(C)C(=O)OC(=O)CCC=C(C)C(=O)OCC1CCCO1
InChIInChI=1S/C17H24O6/c1-4-12(2)17(20)23-15(18)9-5-7-13(3)16(19)22-11-14-8-6-10-21-14/h4,7,14H,5-6,8-11H2,1-3H3
InChIKeyJUEHTVADIHSONO-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.47
Rot. Bonds7

About 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate

6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate (PubChem CID 123810700) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate.

Molecular Properties

Compound Name6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate
PubChem CID123810700
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate
SMILESCC=C(C)C(=O)OC(=O)CCC=C(C)C(=O)OCC1CCCO1
InChIInChI=1S/C17H24O6/c1-4-12(2)17(20)23-15(18)9-5-7-13(3)16(19)22-11-14-8-6-10-21-14/h4,7,14H,5-6,8-11H2,1-3H3
InChIKeyJUEHTVADIHSONO-UHFFFAOYSA-N
XLogP2.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 50993673
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
Manshurolide
CID 14527198
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(3E)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 10023812
Neo-aristolactone
CID 5315198
Luffarin V
CID 5352112
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 11110711
(2R)-4-methyl-2-[(E)-2-methyl-5-(5-oxo-2H-furan-3-yl)pent-2-enyl]-2H-furan-5-one
CID 14335215
3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one
CID 57407877
3-(4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl)-2H-furan-5-one
CID 76525652
(4Z,8Z,11S)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 101032442

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate?
The IUPAC name of 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate (CID 123810700) is 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate.
What is the SMILES notation for 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate?
The canonical SMILES for 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate is CC=C(C)C(=O)OC(=O)CCC=C(C)C(=O)OCC1CCCO1.
What is the InChIKey of 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate?
The InChIKey is JUEHTVADIHSONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-4-12(2)17(20)23-15(18)9-5-7-13(3)16(19)22-11-14-8-6-10-21-14/h4,7,14H,5-6,8-11H2,1-3H3.
What are the key properties of 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate?
6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate has a molecular weight of 324.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-methylbut-2-enoyl) 1-O-(oxolan-2-ylmethyl) 2-methylhex-2-enedioate is sourced from PubChem (CID 123810700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).