(2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate

C22H34O5 — CID 170693308

IUPAC(2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(CCCC)C(=O)OC(=O)C(CCCC)CC(=O)C(=C)C
InChIInChI=1S/C22H34O5/c1-7-9-11-17(13-19(23)15(3)4)21(25)27-22(26)18(12-10-8-2)14-20(24)16(5)6/h17-18H,3,5,7-14H2,1-2,4,6H3
InChIKeyZQRNQWYQGZSNQN-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.74
Rot. Bonds14

About (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate

(2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate (PubChem CID 170693308) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate
PubChem CID170693308
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(CCCC)C(=O)OC(=O)C(CCCC)CC(=O)C(=C)C
InChIInChI=1S/C22H34O5/c1-7-9-11-17(13-19(23)15(3)4)21(25)27-22(26)18(12-10-8-2)14-20(24)16(5)6/h17-18H,3,5,7-14H2,1-2,4,6H3
InChIKeyZQRNQWYQGZSNQN-UHFFFAOYSA-N
XLogP4.74
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate?
The IUPAC name of (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate (CID 170693308) is (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate.
What is the SMILES notation for (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate?
The canonical SMILES for (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate is C=C(C)C(=O)CC(CCCC)C(=O)OC(=O)C(CCCC)CC(=O)C(=C)C.
What is the InChIKey of (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate?
The InChIKey is ZQRNQWYQGZSNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-7-9-11-17(13-19(23)15(3)4)21(25)27-22(26)18(12-10-8-2)14-20(24)16(5)6/h17-18H,3,5,7-14H2,1-2,4,6H3.
What are the key properties of (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate?
(2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate has a molecular weight of 378.51 g/mol, XLogP of 4.74, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-methyl-4-oxohex-5-enoyl) 2-butyl-5-methyl-4-oxohex-5-enoate is sourced from PubChem (CID 170693308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).