methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate

C12H20O4 — CID 59372886

IUPACmethyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-4-6-8-11(13)14-3/h4-5,10H,6-9H2,1-3H3/b5-4-/t10-/m0/s1
InChIKeyFPIMUJLAJMEOTH-LWTINBJPSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate

methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate (PubChem CID 59372886) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
PubChem CID59372886
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-4-6-8-11(13)14-3/h4-5,10H,6-9H2,1-3H3/b5-4-/t10-/m0/s1
InChIKeyFPIMUJLAJMEOTH-LWTINBJPSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate (CID 59372886) is methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate is COC(=O)CC/C=C\C[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The InChIKey is FPIMUJLAJMEOTH-LWTINBJPSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-4-6-8-11(13)14-3/h4-5,10H,6-9H2,1-3H3/b5-4-/t10-/m0/s1.
What are the key properties of methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate is sourced from PubChem (CID 59372886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).