(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal

C12H20O3 — CID 10899931

IUPAC(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal
SMILESC/C(=C\CCC1(C)OCCO1)CCC=O
InChIInChI=1S/C12H20O3/c1-11(6-4-8-13)5-3-7-12(2)14-9-10-15-12/h5,8H,3-4,6-7,9-10H2,1-2H3/b11-5+
InChIKeyKVDJRMHBUYPVHB-VZUCSPMQSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds6

About (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal

(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal (PubChem CID 10899931) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal.

Molecular Properties

Compound Name(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal
PubChem CID10899931
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal
SMILESC/C(=C\CCC1(C)OCCO1)CCC=O
InChIInChI=1S/C12H20O3/c1-11(6-4-8-13)5-3-7-12(2)14-9-10-15-12/h5,8H,3-4,6-7,9-10H2,1-2H3/b11-5+
InChIKeyKVDJRMHBUYPVHB-VZUCSPMQSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal?
The IUPAC name of (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal (CID 10899931) is (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal.
What is the SMILES notation for (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal?
The canonical SMILES for (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal is C/C(=C\CCC1(C)OCCO1)CCC=O.
What is the InChIKey of (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal?
The InChIKey is KVDJRMHBUYPVHB-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(6-4-8-13)5-3-7-12(2)14-9-10-15-12/h5,8H,3-4,6-7,9-10H2,1-2H3/b11-5+.
What are the key properties of (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal?
(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal has a molecular weight of 212.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal is sourced from PubChem (CID 10899931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).