butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid

C33H41F3O8 — CID 175250145

IUPACbutyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid
SMILESC=C(C)C(=O)OCCCC.CCCC(OC(=O)C(C)=C(CC(F)(F)F)OC(=O)C(C)=CC=Cc1ccccc1)=C(C)C(=O)O
InChIInChI=1S/C25H27F3O6.C8H14O2/c1-5-10-20(17(3)22(29)30)33-24(32)18(4)21(15-25(26,27)28)34-23(31)16(2)11-9-14-19-12-7-6-8-13-19;1-4-5-6-10-8(9)7(2)3/h6-9,11-14H,5,10,15H2,1-4H3,(H,29,30);2,4-6H2,1,3H3
InChIKeyMAKYGGHTJZVTOT-UHFFFAOYSA-N
MW622.68 g/mol
LogP8.02
Rot. Bonds14

About butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid

butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid (PubChem CID 175250145) has the molecular formula C33H41F3O8 and a molecular weight of 622.68 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid
PubChem CID175250145
Molecular FormulaC33H41F3O8
Molecular Weight622.68 g/mol
Exact Mass622.28
IUPAC Namebutyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid
SMILESC=C(C)C(=O)OCCCC.CCCC(OC(=O)C(C)=C(CC(F)(F)F)OC(=O)C(C)=CC=Cc1ccccc1)=C(C)C(=O)O
InChIInChI=1S/C25H27F3O6.C8H14O2/c1-5-10-20(17(3)22(29)30)33-24(32)18(4)21(15-25(26,27)28)34-23(31)16(2)11-9-14-19-12-7-6-8-13-19;1-4-5-6-10-8(9)7(2)3/h6-9,11-14H,5,10,15H2,1-4H3,(H,29,30);2,4-6H2,1,3H3
InChIKeyMAKYGGHTJZVTOT-UHFFFAOYSA-N
XLogP8.02
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 58.02
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid with MolForge

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-5-phenylpenta-2,4-dienoate
CID 174480451
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
butyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]prop-2-enoate;styrene
CID 70478930
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene
CID 131724292
butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 87773921
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
2-[[(E)-3-phenylprop-2-enylidene]amino]ethyl 2-methylprop-2-enoate
CID 102298814
[4-(2-methylprop-2-enoyloxy)-6-phenylhex-5-enyl] 2-methylprop-2-enoate
CID 70229754
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid?
The IUPAC name of butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid (CID 175250145) is butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid is C=C(C)C(=O)OCCCC.CCCC(OC(=O)C(C)=C(CC(F)(F)F)OC(=O)C(C)=CC=Cc1ccccc1)=C(C)C(=O)O.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid?
The InChIKey is MAKYGGHTJZVTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O6.C8H14O2/c1-5-10-20(17(3)22(29)30)33-24(32)18(4)21(15-25(26,27)28)34-23(31)16(2)11-9-14-19-12-7-6-8-13-19;1-4-5-6-10-8(9)7(2)3/h6-9,11-14H,5,10,15H2,1-4H3,(H,29,30);2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid?
butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid has a molecular weight of 622.68 g/mol, XLogP of 8.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-methyl-3-[5,5,5-trifluoro-2-methyl-3-(2-methyl-5-phenylpenta-2,4-dienoyl)oxypent-2-enoyl]oxyhex-2-enoic acid is sourced from PubChem (CID 175250145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).