(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal

C22H40O3 — CID 144573528

IUPAC(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@H](C=O)CCOC
InChIInChI=1S/C22H40O3/c1-3-4-5-9-13-16-22(24)17-14-11-8-6-7-10-12-15-21(20-23)18-19-25-2/h10,12,20-21H,3-9,11,13-19H2,1-2H3/b12-10+/t21-/m0/s1
InChIKeyKPIHZYHAQNQWIF-ACUNGTFPSA-N
MW352.56 g/mol
LogP6.05
Rot. Bonds19

About (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal

(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal (PubChem CID 144573528) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal.

Molecular Properties

Compound Name(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal
PubChem CID144573528
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal
SMILESCCCCCCCC(=O)CCCCCC/C=C/C[C@H](C=O)CCOC
InChIInChI=1S/C22H40O3/c1-3-4-5-9-13-16-22(24)17-14-11-8-6-7-10-12-15-21(20-23)18-19-25-2/h10,12,20-21H,3-9,11,13-19H2,1-2H3/b12-10+/t21-/m0/s1
InChIKeyKPIHZYHAQNQWIF-ACUNGTFPSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
CID 144573475
(E)-2-propyltridec-4-enal
CID 118354645
(E)-triacont-15-ene-8,23-dione
CID 11849500
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(E)-nonadec-12-en-9-one
CID 15584258
(E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 118182212
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
1-methoxytridecan-3-one
CID 62620260
12-formylhenicos-9-enedioic acid
CID 161256123
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal?
The IUPAC name of (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal (CID 144573528) is (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal.
What is the SMILES notation for (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal?
The canonical SMILES for (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal is CCCCCCCC(=O)CCCCCC/C=C/C[C@H](C=O)CCOC.
What is the InChIKey of (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal?
The InChIKey is KPIHZYHAQNQWIF-ACUNGTFPSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-4-5-9-13-16-22(24)17-14-11-8-6-7-10-12-15-21(20-23)18-19-25-2/h10,12,20-21H,3-9,11,13-19H2,1-2H3/b12-10+/t21-/m0/s1.
What are the key properties of (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal?
(E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal has a molecular weight of 352.56 g/mol, XLogP of 6.05, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enal is sourced from PubChem (CID 144573528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).