methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate

C19H30O6 — CID 102344989

IUPACmethyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate
SMILESCOC(=O)/C(=C/[C@@H]1OC(C)(C)O[C@H]1/C=C(/C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C19H30O6/c1-11(2)13(17(20)22-7)9-15-16(25-19(5,6)24-15)10-14(12(3)4)18(21)23-8/h9-12,15-16H,1-8H3/b13-9+,14-10+/t15-,16-/m0/s1
InChIKeyUWLMCFOGNRRXCP-YIQDACCSSA-N
MW354.44 g/mol
LogP3.02
Rot. Bonds6

About methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate

methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate (PubChem CID 102344989) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate
PubChem CID102344989
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Namemethyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate
SMILESCOC(=O)/C(=C/[C@@H]1OC(C)(C)O[C@H]1/C=C(/C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C19H30O6/c1-11(2)13(17(20)22-7)9-15-16(25-19(5,6)24-15)10-14(12(3)4)18(21)23-8/h9-12,15-16H,1-8H3/b13-9+,14-10+/t15-,16-/m0/s1
InChIKeyUWLMCFOGNRRXCP-YIQDACCSSA-N
XLogP3.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate?
The IUPAC name of methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate (CID 102344989) is methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate.
What is the SMILES notation for methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate?
The canonical SMILES for methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate is COC(=O)/C(=C/[C@@H]1OC(C)(C)O[C@H]1/C=C(/C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate?
The InChIKey is UWLMCFOGNRRXCP-YIQDACCSSA-N. The full InChI is InChI=1S/C19H30O6/c1-11(2)13(17(20)22-7)9-15-16(25-19(5,6)24-15)10-14(12(3)4)18(21)23-8/h9-12,15-16H,1-8H3/b13-9+,14-10+/t15-,16-/m0/s1.
What are the key properties of methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate?
methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate has a molecular weight of 354.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate is sourced from PubChem (CID 102344989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).