propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate

C20H28O7 — CID 57195134

IUPACpropyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate
SMILESC=C(C)C(=O)OC(=CC)C(=O)OC(CC1CCCO1)=C(C)C(=O)OCCC
InChIInChI=1S/C20H28O7/c1-6-10-25-19(22)14(5)17(12-15-9-8-11-24-15)27-20(23)16(7-2)26-18(21)13(3)4/h7,15H,3,6,8-12H2,1-2,4-5H3
InChIKeyUKULWWNVGLBUGZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.35
Rot. Bonds9

About propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate

propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate (PubChem CID 57195134) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate.

Molecular Properties

Compound Namepropyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate
PubChem CID57195134
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Namepropyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate
SMILESC=C(C)C(=O)OC(=CC)C(=O)OC(CC1CCCO1)=C(C)C(=O)OCCC
InChIInChI=1S/C20H28O7/c1-6-10-25-19(22)14(5)17(12-15-9-8-11-24-15)27-20(23)16(7-2)26-18(21)13(3)4/h7,15H,3,6,8-12H2,1-2,4-5H3
InChIKeyUKULWWNVGLBUGZ-UHFFFAOYSA-N
XLogP3.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate
CID 163050267
ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
ethyl (2Z)-2-(3-but-3-enyl-5-oxo-4-pent-1-en-3-yloxyfuran-2-ylidene)acetate
CID 10870490
2-(2-Methylprop-2-enoyloxy)ethyl 2-methyl-4-(oxolan-2-yl)but-2-enoate
CID 56992120
[(3S)-3,7-dimethyloct-6-enyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
CID 59274595
methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 90352930
2-(1,2-dimethoxyethyl)-4-methoxy-3-methyl-2H-furan-5-one
CID 134416123
[2-(2-methylprop-2-enoyloxy)cyclohexen-1-yl] (E)-2-methyl-4-(oxolan-2-yl)but-2-enoate
CID 140395082
[(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
CID 140548385
butyl (E)-2-(2-methylprop-2-enoyloxy)hept-2-enoate
CID 142666157
[2-[3,4-bis(2-methylprop-2-enoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 156175172
[(3S)-3,7-dimethyloct-6-enyl] (2S)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
CID 161753173

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate?
The IUPAC name of propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate (CID 57195134) is propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate.
What is the SMILES notation for propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate?
The canonical SMILES for propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate is C=C(C)C(=O)OC(=CC)C(=O)OC(CC1CCCO1)=C(C)C(=O)OCCC.
What is the InChIKey of propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate?
The InChIKey is UKULWWNVGLBUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-6-10-25-19(22)14(5)17(12-15-9-8-11-24-15)27-20(23)16(7-2)26-18(21)13(3)4/h7,15H,3,6,8-12H2,1-2,4-5H3.
What are the key properties of propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate?
propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate is sourced from PubChem (CID 57195134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).