ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate

C12H20O4 — CID 121016048

IUPACethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-4-14-11(13)8-6-5-7-10-9-15-12(2,3)16-10/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m1/s1
InChIKeyAPNVAHFFBIWDKH-QEHWCHDUSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate

ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate (PubChem CID 121016048) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
PubChem CID121016048
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-4-14-11(13)8-6-5-7-10-9-15-12(2,3)16-10/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m1/s1
InChIKeyAPNVAHFFBIWDKH-QEHWCHDUSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate (CID 121016048) is ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate is CCOC(=O)/C=C/CC[C@@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate?
The InChIKey is APNVAHFFBIWDKH-QEHWCHDUSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-14-11(13)8-6-5-7-10-9-15-12(2,3)16-10/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m1/s1.
What are the key properties of ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate?
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-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 ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate is sourced from PubChem (CID 121016048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).