tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate

C23H32O6 — CID 102011499

IUPACtert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate
SMILESCCCC/C=C/CC1=C(CO)C(=O)C2OC2(C/C=C(\C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H32O6/c1-6-7-8-9-10-11-16-17(14-24)18(25)20-23(28-20,19(16)26)13-12-15(2)21(27)29-22(3,4)5/h9-10,12,20,24H,6-8,11,13-14H2,1-5H3/b10-9+,15-12+
InChIKeyIQCUHJHYCXACJT-MKQCFFQWSA-N
MW404.50 g/mol
LogP3.38
Rot. Bonds9

About tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate

tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate (PubChem CID 102011499) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate
PubChem CID102011499
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Nametert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate
SMILESCCCC/C=C/CC1=C(CO)C(=O)C2OC2(C/C=C(\C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H32O6/c1-6-7-8-9-10-11-16-17(14-24)18(25)20-23(28-20,19(16)26)13-12-15(2)21(27)29-22(3,4)5/h9-10,12,20,24H,6-8,11,13-14H2,1-5H3/b10-9+,15-12+
InChIKeyIQCUHJHYCXACJT-MKQCFFQWSA-N
XLogP3.38
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate with MolForge

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Related Compounds

4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid
CID 74429150
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate
CID 123693427
1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 155757614
methylamino 2-methylhept-2-enoate
CID 174825179
2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate
CID 173081152
(2-oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate
CID 175124865
tert-butyl dec-2-enoate
CID 71411738
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
tert-butyl (Z)-triacont-21-enoate
CID 132563275
hex-1-enyl 2-methylpent-2-enoate
CID 76549265
(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
CID 170989997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate?
The IUPAC name of tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate (CID 102011499) is tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate is CCCC/C=C/CC1=C(CO)C(=O)C2OC2(C/C=C(\C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate?
The InChIKey is IQCUHJHYCXACJT-MKQCFFQWSA-N. The full InChI is InChI=1S/C23H32O6/c1-6-7-8-9-10-11-16-17(14-24)18(25)20-23(28-20,19(16)26)13-12-15(2)21(27)29-22(3,4)5/h9-10,12,20,24H,6-8,11,13-14H2,1-5H3/b10-9+,15-12+.
What are the key properties of tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate?
tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate has a molecular weight of 404.50 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 102011499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).