[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate

C20H28O5 — CID 163005365

IUPAC[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
SMILESC=C(C(=O)CC=C(C)C)C1CC2OC2(C)C(=O)C1OC(=O)CC(C)C
InChIInChI=1S/C20H28O5/c1-11(2)7-8-15(21)13(5)14-10-16-20(6,25-16)19(23)18(14)24-17(22)9-12(3)4/h7,12,14,16,18H,5,8-10H2,1-4,6H3
InChIKeyWRTBQRDYSKVOOV-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.17
Rot. Bonds7

About [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate

[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate (PubChem CID 163005365) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
PubChem CID163005365
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
SMILESC=C(C(=O)CC=C(C)C)C1CC2OC2(C)C(=O)C1OC(=O)CC(C)C
InChIInChI=1S/C20H28O5/c1-11(2)7-8-15(21)13(5)14-10-16-20(6,25-16)19(23)18(14)24-17(22)9-12(3)4/h7,12,14,16,18H,5,8-10H2,1-4,6H3
InChIKeyWRTBQRDYSKVOOV-UHFFFAOYSA-N
XLogP3.17
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate?
The IUPAC name of [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate (CID 163005365) is [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate?
The canonical SMILES for [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate is C=C(C(=O)CC=C(C)C)C1CC2OC2(C)C(=O)C1OC(=O)CC(C)C.
What is the InChIKey of [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate?
The InChIKey is WRTBQRDYSKVOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)7-8-15(21)13(5)14-10-16-20(6,25-16)19(23)18(14)24-17(22)9-12(3)4/h7,12,14,16,18H,5,8-10H2,1-4,6H3.
What are the key properties of [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate?
[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 163005365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).