5-methoxy-3-methyldec-3-enal

C12H22O2 — CID 123317416

IUPAC5-methoxy-3-methyldec-3-enal
SMILESCCCCCC(C=C(C)CC=O)OC
InChIInChI=1S/C12H22O2/c1-4-5-6-7-12(14-3)10-11(2)8-9-13/h9-10,12H,4-8H2,1-3H3
InChIKeyKMMOCCXZFWLYJE-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds8

About 5-methoxy-3-methyldec-3-enal

5-methoxy-3-methyldec-3-enal (PubChem CID 123317416) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-methoxy-3-methyldec-3-enal.

Molecular Properties

Compound Name5-methoxy-3-methyldec-3-enal
PubChem CID123317416
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-methoxy-3-methyldec-3-enal
SMILESCCCCCC(C=C(C)CC=O)OC
InChIInChI=1S/C12H22O2/c1-4-5-6-7-12(14-3)10-11(2)8-9-13/h9-10,12H,4-8H2,1-3H3
InChIKeyKMMOCCXZFWLYJE-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-3-methyldec-3-enal?
The IUPAC name of 5-methoxy-3-methyldec-3-enal (CID 123317416) is 5-methoxy-3-methyldec-3-enal.
What is the SMILES notation for 5-methoxy-3-methyldec-3-enal?
The canonical SMILES for 5-methoxy-3-methyldec-3-enal is CCCCCC(C=C(C)CC=O)OC.
What is the InChIKey of 5-methoxy-3-methyldec-3-enal?
The InChIKey is KMMOCCXZFWLYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-12(14-3)10-11(2)8-9-13/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 5-methoxy-3-methyldec-3-enal?
5-methoxy-3-methyldec-3-enal has a molecular weight of 198.31 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyldec-3-enal is sourced from PubChem (CID 123317416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).