3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal

C14H24O2 — CID 21359243

IUPAC3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal
SMILESCCC(C)/C=C/C1OCC(C)C1CCC=O
InChIInChI=1S/C14H24O2/c1-4-11(2)7-8-14-13(6-5-9-15)12(3)10-16-14/h7-9,11-14H,4-6,10H2,1-3H3/b8-7+
InChIKeyQMZYCESJMXYROP-BQYQJAHWSA-N
MW224.34 g/mol
LogP3.22
Rot. Bonds6

About 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal

3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal (PubChem CID 21359243) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal.

Molecular Properties

Compound Name3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal
PubChem CID21359243
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal
SMILESCCC(C)/C=C/C1OCC(C)C1CCC=O
InChIInChI=1S/C14H24O2/c1-4-11(2)7-8-14-13(6-5-9-15)12(3)10-16-14/h7-9,11-14H,4-6,10H2,1-3H3/b8-7+
InChIKeyQMZYCESJMXYROP-BQYQJAHWSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal?
The IUPAC name of 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal (CID 21359243) is 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal.
What is the SMILES notation for 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal?
The canonical SMILES for 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal is CCC(C)/C=C/C1OCC(C)C1CCC=O.
What is the InChIKey of 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal?
The InChIKey is QMZYCESJMXYROP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-11(2)7-8-14-13(6-5-9-15)12(3)10-16-14/h7-9,11-14H,4-6,10H2,1-3H3/b8-7+.
What are the key properties of 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal?
3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal has a molecular weight of 224.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[(E)-3-methylpent-1-enyl]oxolan-3-yl]propanal is sourced from PubChem (CID 21359243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).