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

C10H16O3 — CID 131240871

IUPAC(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal
SMILESCC1(CCC/C=C/C=O)OCCO1
InChIInChI=1S/C10H16O3/c1-10(12-8-9-13-10)6-4-2-3-5-7-11/h3,5,7H,2,4,6,8-9H2,1H3/b5-3+
InChIKeyNQRYVLHTEBRRND-HWKANZROSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds5

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

(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal (PubChem CID 131240871) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal.

Molecular Properties

Compound Name(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal
PubChem CID131240871
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal
SMILESCC1(CCC/C=C/C=O)OCCO1
InChIInChI=1S/C10H16O3/c1-10(12-8-9-13-10)6-4-2-3-5-7-11/h3,5,7H,2,4,6,8-9H2,1H3/b5-3+
InChIKeyNQRYVLHTEBRRND-HWKANZROSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
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-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal?
The IUPAC name of (E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal (CID 131240871) is (E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal.
What is the SMILES notation for (E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal?
The canonical SMILES for (E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal is CC1(CCC/C=C/C=O)OCCO1.
What is the InChIKey of (E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal?
The InChIKey is NQRYVLHTEBRRND-HWKANZROSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(12-8-9-13-10)6-4-2-3-5-7-11/h3,5,7H,2,4,6,8-9H2,1H3/b5-3+.
What are the key properties of (E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal?
(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal has a molecular weight of 184.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enal is sourced from PubChem (CID 131240871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).