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

C20H30O5 — CID 170693298

IUPAC(2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(CCCC)C(=O)OC(=O)C(CCCC)CC(=O)C=C
InChIInChI=1S/C20H30O5/c1-5-9-11-15(13-17(21)7-3)19(23)25-20(24)16(12-10-6-2)14-18(22)8-4/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyBUNZGBWAVRHRQZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.96
Rot. Bonds14

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

(2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate (PubChem CID 170693298) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate
PubChem CID170693298
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(CCCC)C(=O)OC(=O)C(CCCC)CC(=O)C=C
InChIInChI=1S/C20H30O5/c1-5-9-11-15(13-17(21)7-3)19(23)25-20(24)16(12-10-6-2)14-18(22)8-4/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyBUNZGBWAVRHRQZ-UHFFFAOYSA-N
XLogP3.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.96
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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Related Compounds

7-Octenoic acid, 4-oxo-3-(1-oxo-4-penten-1-yl)-, ethyl ester
CID 12000590
5-Methyl-4,7-dioxonon-8-enoic acid
CID 20524800
(1-Methylcyclopentyl) 6-methyl-7-oxonon-8-enoate
CID 23554011
ditert-butyl (2R)-2-pent-4-enylbutanedioate
CID 58311383
ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate
CID 58421160
ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
CID 58421170
Sodium 2,2-dimethyl-3-prop-2-enoyldodecanoate
CID 87265406
tert-butyl (3R)-3-acetyldec-9-enoate
CID 89305742
3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione
CID 90440244
ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
CID 123572468
But-3-en-2-one;ethane;hexan-2-one;methane;pentyl 4-methyl-7-oxooctanoate;pentyl pentanoate
CID 157660588
tert-butyl (3S)-3-methyl-4-oxonon-8-enoate
CID 158649335

Frequently Asked Questions

What is the IUPAC name of (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate?
The IUPAC name of (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate (CID 170693298) is (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate.
What is the SMILES notation for (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate?
The canonical SMILES for (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate is C=CC(=O)CC(CCCC)C(=O)OC(=O)C(CCCC)CC(=O)C=C.
What is the InChIKey of (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate?
The InChIKey is BUNZGBWAVRHRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-5-9-11-15(13-17(21)7-3)19(23)25-20(24)16(12-10-6-2)14-18(22)8-4/h7-8,15-16H,3-6,9-14H2,1-2H3.
What are the key properties of (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate?
(2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate has a molecular weight of 350.46 g/mol, XLogP of 3.96, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-4-oxohex-5-enoyl) 2-butyl-4-oxohex-5-enoate is sourced from PubChem (CID 170693298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).