(E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal

C12H22O2 — CID 101426695

IUPAC(E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal
SMILESCCCC/C=C/[C@@H](C=O)[C@@H](C)OCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-12(10-13)11(3)14-5-2/h8-12H,4-7H2,1-3H3/b9-8+/t11-,12+/m1/s1
InChIKeyGORHZDGAMHFQIF-DGTDAXKGSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds8

About (E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal

(E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal (PubChem CID 101426695) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal.

Molecular Properties

Compound Name(E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal
PubChem CID101426695
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal
SMILESCCCC/C=C/[C@@H](C=O)[C@@H](C)OCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-12(10-13)11(3)14-5-2/h8-12H,4-7H2,1-3H3/b9-8+/t11-,12+/m1/s1
InChIKeyGORHZDGAMHFQIF-DGTDAXKGSA-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': '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,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal?
The IUPAC name of (E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal (CID 101426695) is (E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal.
What is the SMILES notation for (E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal?
The canonical SMILES for (E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal is CCCC/C=C/[C@@H](C=O)[C@@H](C)OCC.
What is the InChIKey of (E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal?
The InChIKey is GORHZDGAMHFQIF-DGTDAXKGSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-9-12(10-13)11(3)14-5-2/h8-12H,4-7H2,1-3H3/b9-8+/t11-,12+/m1/s1.
What are the key properties of (E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal?
(E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-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,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal is sourced from PubChem (CID 101426695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).