(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal

C20H36O3 — CID 59371790

IUPAC(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal
SMILESCCCCCCCC1(CCCCCC/C=C/CC=O)OCCO1
InChIInChI=1S/C20H36O3/c1-2-3-4-9-12-15-20(22-18-19-23-20)16-13-10-7-5-6-8-11-14-17-21/h8,11,17H,2-7,9-10,12-16,18-19H2,1H3/b11-8+
InChIKeyBGBVCGJVUYKQJC-DHZHZOJOSA-N
MW324.50 g/mol
LogP5.58
Rot. Bonds15

About (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal

(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal (PubChem CID 59371790) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal.

Molecular Properties

Compound Name(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal
PubChem CID59371790
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal
SMILESCCCCCCCC1(CCCCCC/C=C/CC=O)OCCO1
InChIInChI=1S/C20H36O3/c1-2-3-4-9-12-15-20(22-18-19-23-20)16-13-10-7-5-6-8-11-14-17-21/h8,11,17H,2-7,9-10,12-16,18-19H2,1H3/b11-8+
InChIKeyBGBVCGJVUYKQJC-DHZHZOJOSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.58
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 (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal?
The IUPAC name of (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal (CID 59371790) is (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal.
What is the SMILES notation for (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal?
The canonical SMILES for (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal is CCCCCCCC1(CCCCCC/C=C/CC=O)OCCO1.
What is the InChIKey of (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal?
The InChIKey is BGBVCGJVUYKQJC-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-4-9-12-15-20(22-18-19-23-20)16-13-10-7-5-6-8-11-14-17-21/h8,11,17H,2-7,9-10,12-16,18-19H2,1H3/b11-8+.
What are the key properties of (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal?
(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal has a molecular weight of 324.50 g/mol, XLogP of 5.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enal is sourced from PubChem (CID 59371790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).