tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate

C24H40O7 — CID 159738613

IUPACtert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1.C=CCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4.C11H18O3/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13;1-6-7-9(8(2)12)10(13)14-11(3,4)5/h6,10H,1,7-9H2,2-5H3;6,9H,1,7H2,2-5H3
InChIKeyNCDQNHOWVLIOIF-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.39
Rot. Bonds8

About tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate

tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate (PubChem CID 159738613) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate
PubChem CID159738613
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Nametert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1.C=CCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4.C11H18O3/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13;1-6-7-9(8(2)12)10(13)14-11(3,4)5/h6,10H,1,7-9H2,2-5H3;6,9H,1,7H2,2-5H3
InChIKeyNCDQNHOWVLIOIF-UHFFFAOYSA-N
XLogP4.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate?
The IUPAC name of tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate (CID 159738613) is tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate.
What is the SMILES notation for tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate?
The canonical SMILES for tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate is C=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1.C=CCC(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate?
The InChIKey is NCDQNHOWVLIOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4.C11H18O3/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13;1-6-7-9(8(2)12)10(13)14-11(3,4)5/h6,10H,1,7-9H2,2-5H3;6,9H,1,7H2,2-5H3.
What are the key properties of tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate?
tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate has a molecular weight of 440.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetylpent-4-enoate;tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate is sourced from PubChem (CID 159738613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).