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

C12H18O3 — CID 15953586

IUPAC(E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1/C=C/CCC=O
InChIInChI=1S/C12H18O3/c1-4-10-11(8-6-5-7-9-13)15-12(2,3)14-10/h4,6,8-11H,1,5,7H2,2-3H3/b8-6+/t10-,11-/m1/s1
InChIKeyUACXSLHOUGSEHY-AQKAQLFCSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds5

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

(E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal (PubChem CID 15953586) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal.

Molecular Properties

Compound Name(E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal
PubChem CID15953586
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1/C=C/CCC=O
InChIInChI=1S/C12H18O3/c1-4-10-11(8-6-5-7-9-13)15-12(2,3)14-10/h4,6,8-11H,1,5,7H2,2-3H3/b8-6+/t10-,11-/m1/s1
InChIKeyUACXSLHOUGSEHY-AQKAQLFCSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal?
The IUPAC name of (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal (CID 15953586) is (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal.
What is the SMILES notation for (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal?
The canonical SMILES for (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal is C=C[C@H]1OC(C)(C)O[C@@H]1/C=C/CCC=O.
What is the InChIKey of (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal?
The InChIKey is UACXSLHOUGSEHY-AQKAQLFCSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-10-11(8-6-5-7-9-13)15-12(2,3)14-10/h4,6,8-11H,1,5,7H2,2-3H3/b8-6+/t10-,11-/m1/s1.
What are the key properties of (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal?
(E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal has a molecular weight of 210.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal is sourced from PubChem (CID 15953586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).