(E)-4-(1-ethoxyethyl)oct-2-enal

C12H22O2 — CID 101426696

IUPAC(E)-4-(1-ethoxyethyl)oct-2-enal
SMILESCCCCC(/C=C/C=O)C(C)OCC
InChIInChI=1S/C12H22O2/c1-4-6-8-12(9-7-10-13)11(3)14-5-2/h7,9-12H,4-6,8H2,1-3H3/b9-7+
InChIKeyKWPOHCOSMFCYPF-VQHVLOKHSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds8

About (E)-4-(1-ethoxyethyl)oct-2-enal

(E)-4-(1-ethoxyethyl)oct-2-enal (PubChem CID 101426696) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-4-(1-ethoxyethyl)oct-2-enal.

Molecular Properties

Compound Name(E)-4-(1-ethoxyethyl)oct-2-enal
PubChem CID101426696
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-4-(1-ethoxyethyl)oct-2-enal
SMILESCCCCC(/C=C/C=O)C(C)OCC
InChIInChI=1S/C12H22O2/c1-4-6-8-12(9-7-10-13)11(3)14-5-2/h7,9-12H,4-6,8H2,1-3H3/b9-7+
InChIKeyKWPOHCOSMFCYPF-VQHVLOKHSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-9-[(2-methylpropan-2-yl)oxy]non-2-enal
CID 14391635
(E)-5-methoxydec-2-enal
CID 12378618
(E)-5-propan-2-yloxydec-2-enal
CID 12378629
(Z)-9-[(2-methylpropan-2-yl)oxy]non-2-enal
CID 14391636
(E)-9-ethoxy-6,9-dimethylundec-3-en-2-one
CID 21521929
9-Ethoxy-6,9-dimethylundec-3-en-2-one
CID 54253889
9-[(2-Methylpropan-2-yl)oxy]non-2-enal
CID 54430150
5-Methoxydec-2-enal
CID 71373552
4-(4-Methoxycyclohexyl)but-3-en-2-one
CID 85648634
5-Propan-2-yloxydec-2-enal
CID 85911402
(E)-5-methoxy-4-methylnon-2-enal
CID 87290909
(E)-5-methoxy-2,4-dimethyloct-2-enal
CID 87290910

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-ethoxyethyl)oct-2-enal?
The IUPAC name of (E)-4-(1-ethoxyethyl)oct-2-enal (CID 101426696) is (E)-4-(1-ethoxyethyl)oct-2-enal.
What is the SMILES notation for (E)-4-(1-ethoxyethyl)oct-2-enal?
The canonical SMILES for (E)-4-(1-ethoxyethyl)oct-2-enal is CCCCC(/C=C/C=O)C(C)OCC.
What is the InChIKey of (E)-4-(1-ethoxyethyl)oct-2-enal?
The InChIKey is KWPOHCOSMFCYPF-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-8-12(9-7-10-13)11(3)14-5-2/h7,9-12H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of (E)-4-(1-ethoxyethyl)oct-2-enal?
(E)-4-(1-ethoxyethyl)oct-2-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 (E)-4-(1-ethoxyethyl)oct-2-enal is sourced from PubChem (CID 101426696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).