(E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal

C13H22O3 — CID 12971956

IUPAC(E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal
SMILESC/C(=C\C=O)CCC1OC(C)(C)OC1(C)C
InChIInChI=1S/C13H22O3/c1-10(8-9-14)6-7-11-12(2,3)16-13(4,5)15-11/h8-9,11H,6-7H2,1-5H3/b10-8+
InChIKeyIWZUSGSTZFIVHW-CSKARUKUSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds4

About (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal

(E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal (PubChem CID 12971956) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal.

Molecular Properties

Compound Name(E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal
PubChem CID12971956
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal
SMILESC/C(=C\C=O)CCC1OC(C)(C)OC1(C)C
InChIInChI=1S/C13H22O3/c1-10(8-9-14)6-7-11-12(2,3)16-13(4,5)15-11/h8-9,11H,6-7H2,1-5H3/b10-8+
InChIKeyIWZUSGSTZFIVHW-CSKARUKUSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal?
The IUPAC name of (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal (CID 12971956) is (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal.
What is the SMILES notation for (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal?
The canonical SMILES for (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal is C/C(=C\C=O)CCC1OC(C)(C)OC1(C)C.
What is the InChIKey of (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal?
The InChIKey is IWZUSGSTZFIVHW-CSKARUKUSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(8-9-14)6-7-11-12(2,3)16-13(4,5)15-11/h8-9,11H,6-7H2,1-5H3/b10-8+.
What are the key properties of (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal?
(E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal has a molecular weight of 226.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enal is sourced from PubChem (CID 12971956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).