(Z)-8-ethoxy-3,7-dimethyloct-6-enal

C12H22O2 — CID 140517694

IUPAC(Z)-8-ethoxy-3,7-dimethyloct-6-enal
SMILESCCOC/C(C)=C\CCC(C)CC=O
InChIInChI=1S/C12H22O2/c1-4-14-10-12(3)7-5-6-11(2)8-9-13/h7,9,11H,4-6,8,10H2,1-3H3/b12-7-
InChIKeyNIRDKZHUJREJEA-GHXNOFRVSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds8

About (Z)-8-ethoxy-3,7-dimethyloct-6-enal

(Z)-8-ethoxy-3,7-dimethyloct-6-enal (PubChem CID 140517694) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (Z)-8-ethoxy-3,7-dimethyloct-6-enal.

Molecular Properties

Compound Name(Z)-8-ethoxy-3,7-dimethyloct-6-enal
PubChem CID140517694
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(Z)-8-ethoxy-3,7-dimethyloct-6-enal
SMILESCCOC/C(C)=C\CCC(C)CC=O
InChIInChI=1S/C12H22O2/c1-4-14-10-12(3)7-5-6-11(2)8-9-13/h7,9,11H,4-6,8,10H2,1-3H3/b12-7-
InChIKeyNIRDKZHUJREJEA-GHXNOFRVSA-N
XLogP2.97
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 ≤ 52.97
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 (Z)-8-ethoxy-3,7-dimethyloct-6-enal?
The IUPAC name of (Z)-8-ethoxy-3,7-dimethyloct-6-enal (CID 140517694) is (Z)-8-ethoxy-3,7-dimethyloct-6-enal.
What is the SMILES notation for (Z)-8-ethoxy-3,7-dimethyloct-6-enal?
The canonical SMILES for (Z)-8-ethoxy-3,7-dimethyloct-6-enal is CCOC/C(C)=C\CCC(C)CC=O.
What is the InChIKey of (Z)-8-ethoxy-3,7-dimethyloct-6-enal?
The InChIKey is NIRDKZHUJREJEA-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-14-10-12(3)7-5-6-11(2)8-9-13/h7,9,11H,4-6,8,10H2,1-3H3/b12-7-.
What are the key properties of (Z)-8-ethoxy-3,7-dimethyloct-6-enal?
(Z)-8-ethoxy-3,7-dimethyloct-6-enal has a molecular weight of 198.31 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-ethoxy-3,7-dimethyloct-6-enal is sourced from PubChem (CID 140517694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).