[3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate

C17H26O7 — CID 118177822

IUPAC[3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)C(C1COC(C)(C)O1)C1COC(C)(C)O1
InChIInChI=1S/C17H26O7/c1-10(2)15(19)20-7-11(18)14(12-8-21-16(3,4)23-12)13-9-22-17(5,6)24-13/h12-14H,1,7-9H2,2-6H3
InChIKeyDCDSPCWIMWEJHZ-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.59
Rot. Bonds6

About [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate

[3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate (PubChem CID 118177822) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate
PubChem CID118177822
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)C(C1COC(C)(C)O1)C1COC(C)(C)O1
InChIInChI=1S/C17H26O7/c1-10(2)15(19)20-7-11(18)14(12-8-21-16(3,4)23-12)13-9-22-17(5,6)24-13/h12-14H,1,7-9H2,2-6H3
InChIKeyDCDSPCWIMWEJHZ-UHFFFAOYSA-N
XLogP1.59
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
(4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1,1-dimethoxybutan-2-one
CID 13293632
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-methylprop-2-enoate
CID 19761985
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one
CID 101217854
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one
CID 10773890
ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate (CID 118177822) is [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)C(C1COC(C)(C)O1)C1COC(C)(C)O1.
What is the InChIKey of [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is DCDSPCWIMWEJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-10(2)15(19)20-7-11(18)14(12-8-21-16(3,4)23-12)13-9-22-17(5,6)24-13/h12-14H,1,7-9H2,2-6H3.
What are the key properties of [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate?
[3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 342.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118177822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).