(E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal

C12H20O3 — CID 15366115

IUPAC(E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal
SMILESCCC/C(C=O)=C\CCCC1OCCO1
InChIInChI=1S/C12H20O3/c1-2-5-11(10-13)6-3-4-7-12-14-8-9-15-12/h6,10,12H,2-5,7-9H2,1H3/b11-6+
InChIKeyJLJRHKVPMSGQBA-IZZDOVSWSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal

(E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal (PubChem CID 15366115) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal.

Molecular Properties

Compound Name(E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal
PubChem CID15366115
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal
SMILESCCC/C(C=O)=C\CCCC1OCCO1
InChIInChI=1S/C12H20O3/c1-2-5-11(10-13)6-3-4-7-12-14-8-9-15-12/h6,10,12H,2-5,7-9H2,1H3/b11-6+
InChIKeyJLJRHKVPMSGQBA-IZZDOVSWSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', '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)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal?
The IUPAC name of (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal (CID 15366115) is (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal.
What is the SMILES notation for (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal?
The canonical SMILES for (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal is CCC/C(C=O)=C\CCCC1OCCO1.
What is the InChIKey of (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal?
The InChIKey is JLJRHKVPMSGQBA-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-5-11(10-13)6-3-4-7-12-14-8-9-15-12/h6,10,12H,2-5,7-9H2,1H3/b11-6+.
What are the key properties of (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal?
(E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal has a molecular weight of 212.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal is sourced from PubChem (CID 15366115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).