ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate

C20H32O7 — CID 158153768

IUPACethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate
SMILESC=CCC(CC(C)=O)C(=O)OCC.CCOC(=O)C(CC(C)=O)CC(C)=O
InChIInChI=1S/C10H16O4.C10H16O3/c1-4-14-10(13)9(5-7(2)11)6-8(3)12;1-4-6-9(7-8(3)11)10(12)13-5-2/h9H,4-6H2,1-3H3;4,9H,1,5-7H2,2-3H3
InChIKeyFVKZIMAHROFTEB-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.84
Rot. Bonds12

About ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate

ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate (PubChem CID 158153768) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate
PubChem CID158153768
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Nameethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate
SMILESC=CCC(CC(C)=O)C(=O)OCC.CCOC(=O)C(CC(C)=O)CC(C)=O
InChIInChI=1S/C10H16O4.C10H16O3/c1-4-14-10(13)9(5-7(2)11)6-8(3)12;1-4-6-9(7-8(3)11)10(12)13-5-2/h9H,4-6H2,1-3H3;4,9H,1,5-7H2,2-3H3
InChIKeyFVKZIMAHROFTEB-UHFFFAOYSA-N
XLogP2.84
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Succinic acid, 2-ethylhexyl hept-1,6-dien-4-yl ester
CID 91701579
Succinic acid, 2-ethylhexyl hex-5-en-1-yl ester
CID 91701890
7-Octenoic acid, 4-oxo-3-(1-oxo-4-penten-1-yl)-, ethyl ester
CID 12000590
3-Prop-2-enyl-oxacycloheptadecane-2,5-dione
CID 85754919
Dipropyl 4,6-bis(ethenyl)-5-oxononanedioate
CID 57265667
ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate
CID 58421160
Ethyl 2-(2-oxopropyl)pent-4-enoate
CID 58725295
3-(2-Oxopropyl)hept-6-enyl 5-methoxypentanoate
CID 58749973
(3-Ethenyl-6-oxoheptyl) 6-methoxyhexanoate
CID 58749978
(6-Oxo-3-prop-2-enylheptyl) 6-methoxyhexanoate
CID 58749980
Octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate
CID 87492993
bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate
CID 89087175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate?
The IUPAC name of ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate (CID 158153768) is ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate.
What is the SMILES notation for ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate?
The canonical SMILES for ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate is C=CCC(CC(C)=O)C(=O)OCC.CCOC(=O)C(CC(C)=O)CC(C)=O.
What is the InChIKey of ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate?
The InChIKey is FVKZIMAHROFTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.C10H16O3/c1-4-14-10(13)9(5-7(2)11)6-8(3)12;1-4-6-9(7-8(3)11)10(12)13-5-2/h9H,4-6H2,1-3H3;4,9H,1,5-7H2,2-3H3.
What are the key properties of ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate?
ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate has a molecular weight of 384.47 g/mol, XLogP of 2.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(2-oxopropyl)pentanoate;ethyl 2-(2-oxopropyl)pent-4-enoate is sourced from PubChem (CID 158153768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).