5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal

C10H16O3 — CID 10583627

IUPAC5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal
SMILESC=C(CCCC=O)C1(C)OCCO1
InChIInChI=1S/C10H16O3/c1-9(5-3-4-6-11)10(2)12-7-8-13-10/h6H,1,3-5,7-8H2,2H3
InChIKeyQQHLUKYZKSTYNS-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds5

About 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal

5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal (PubChem CID 10583627) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal.

Molecular Properties

Compound Name5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal
PubChem CID10583627
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal
SMILESC=C(CCCC=O)C1(C)OCCO1
InChIInChI=1S/C10H16O3/c1-9(5-3-4-6-11)10(2)12-7-8-13-10/h6H,1,3-5,7-8H2,2H3
InChIKeyQQHLUKYZKSTYNS-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal?
The IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal (CID 10583627) is 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal.
What is the SMILES notation for 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal?
The canonical SMILES for 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal is C=C(CCCC=O)C1(C)OCCO1.
What is the InChIKey of 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal?
The InChIKey is QQHLUKYZKSTYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(5-3-4-6-11)10(2)12-7-8-13-10/h6H,1,3-5,7-8H2,2H3.
What are the key properties of 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal?
5-(2-methyl-1,3-dioxolan-2-yl)hex-5-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 5-(2-methyl-1,3-dioxolan-2-yl)hex-5-enal is sourced from PubChem (CID 10583627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).