butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium

C13H19O4Y- — CID 58435696

IUPACbutyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium
SMILESCCCCOC(=O)/C=C/C(=O)CCC(C)[C-]=O.[Y]
InChIInChI=1S/C13H19O4.Y/c1-3-4-9-17-13(16)8-7-12(15)6-5-11(2)10-14;/h7-8,11H,3-6,9H2,1-2H3;/q-1;/b8-7+;
InChIKeyUXKUVDINQAFAMS-USRGLUTNSA-N
MW328.20 g/mol
LogP1.98
Rot. Bonds9

About butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium

butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium (PubChem CID 58435696) has the molecular formula C13H19O4Y- and a molecular weight of 328.20 g/mol. Its IUPAC name is butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium.

Molecular Properties

Compound Namebutyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium
PubChem CID58435696
Molecular FormulaC13H19O4Y-
Molecular Weight328.20 g/mol
Exact Mass328.03
IUPAC Namebutyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium
SMILESCCCCOC(=O)/C=C/C(=O)CCC(C)[C-]=O.[Y]
InChIInChI=1S/C13H19O4.Y/c1-3-4-9-17-13(16)8-7-12(15)6-5-11(2)10-14;/h7-8,11H,3-6,9H2,1-2H3;/q-1;/b8-7+;
InChIKeyUXKUVDINQAFAMS-USRGLUTNSA-N
XLogP1.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Propyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
CID 91393566
ethyl (2Z)-2-ethylidene-4-methyl-5-oxohexanoate
CID 15640496
methyl (E)-6-ethyl-4-oxooct-2-enoate
CID 9837056
Hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 57316944
(E)-8-butoxy-2-methyl-5,8-dioxooct-6-enoic acid
CID 58435677
1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate
CID 59072768
ethyl (E)-7-methyl-4-oxonon-2-enoate
CID 87412048
ethyl (Z)-5-cyclopropyl-4-oxopent-2-enoate
CID 162730320
methyl (E)-7-methyl-4,5-dioxooct-2-enoate
CID 168141274
6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate
CID 170369884
propan-2-yl (Z)-7-methyl-5-oxooct-2-enoate
CID 172476850
ethyl (2E)-2-ethylidene-4-methyl-5-oxohexanoate
CID 10375481

Frequently Asked Questions

What is the IUPAC name of butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium?
The IUPAC name of butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium (CID 58435696) is butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium.
What is the SMILES notation for butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium?
The canonical SMILES for butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium is CCCCOC(=O)/C=C/C(=O)CCC(C)[C-]=O.[Y].
What is the InChIKey of butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium?
The InChIKey is UXKUVDINQAFAMS-USRGLUTNSA-N. The full InChI is InChI=1S/C13H19O4.Y/c1-3-4-9-17-13(16)8-7-12(15)6-5-11(2)10-14;/h7-8,11H,3-6,9H2,1-2H3;/q-1;/b8-7+;.
What are the key properties of butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium?
butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium has a molecular weight of 328.20 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-7-methyl-4,8-dioxooct-2-enoate;yttrium is sourced from PubChem (CID 58435696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).