(4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate

C18H26O5 — CID 169221824

IUPAC(4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate
SMILESC=C(C)C(=O)C(CCC)C(=O)OC(=O)C(CCC)C(=O)C(=C)C
InChIInChI=1S/C18H26O5/c1-7-9-13(15(19)11(3)4)17(21)23-18(22)14(10-8-2)16(20)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3
InChIKeyNQHLIBOARKSSMO-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.18
Rot. Bonds10

About (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate

(4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate (PubChem CID 169221824) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate.

Molecular Properties

Compound Name(4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate
PubChem CID169221824
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate
SMILESC=C(C)C(=O)C(CCC)C(=O)OC(=O)C(CCC)C(=O)C(=C)C
InChIInChI=1S/C18H26O5/c1-7-9-13(15(19)11(3)4)17(21)23-18(22)14(10-8-2)16(20)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3
InChIKeyNQHLIBOARKSSMO-UHFFFAOYSA-N
XLogP3.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.18
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 (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate?
The IUPAC name of (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate (CID 169221824) is (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate.
What is the SMILES notation for (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate?
The canonical SMILES for (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate is C=C(C)C(=O)C(CCC)C(=O)OC(=O)C(CCC)C(=O)C(=C)C.
What is the InChIKey of (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate?
The InChIKey is NQHLIBOARKSSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-7-9-13(15(19)11(3)4)17(21)23-18(22)14(10-8-2)16(20)12(5)6/h13-14H,3,5,7-10H2,1-2,4,6H3.
What are the key properties of (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate?
(4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate has a molecular weight of 322.40 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate is sourced from PubChem (CID 169221824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).