(E)-2-methyl-12-oxo-2-propylnonadec-4-enal

C23H42O2 — CID 144573497

IUPAC(E)-2-methyl-12-oxo-2-propylnonadec-4-enal
SMILESCCCCCCCC(=O)CCCCCC/C=C/CC(C)(C=O)CCC
InChIInChI=1S/C23H42O2/c1-4-6-7-11-14-17-22(25)18-15-12-9-8-10-13-16-20-23(3,21-24)19-5-2/h13,16,21H,4-12,14-15,17-20H2,1-3H3/b16-13+
InChIKeyGWQAFBBUSRDZQO-DTQAZKPQSA-N
MW350.59 g/mol
LogP7.21
Rot. Bonds18

About (E)-2-methyl-12-oxo-2-propylnonadec-4-enal

(E)-2-methyl-12-oxo-2-propylnonadec-4-enal (PubChem CID 144573497) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is (E)-2-methyl-12-oxo-2-propylnonadec-4-enal.

Molecular Properties

Compound Name(E)-2-methyl-12-oxo-2-propylnonadec-4-enal
PubChem CID144573497
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name(E)-2-methyl-12-oxo-2-propylnonadec-4-enal
SMILESCCCCCCCC(=O)CCCCCC/C=C/CC(C)(C=O)CCC
InChIInChI=1S/C23H42O2/c1-4-6-7-11-14-17-22(25)18-15-12-9-8-10-13-16-20-23(3,21-24)19-5-2/h13,16,21H,4-12,14-15,17-20H2,1-3H3/b16-13+
InChIKeyGWQAFBBUSRDZQO-DTQAZKPQSA-N
XLogP7.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.21
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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Related Compounds

(E)-triacont-15-ene-8,23-dione
CID 11849500
(E)-nonadec-12-en-9-one
CID 15584258
(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
9-oxotetradecanal
CID 13272684
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
(Z)-1-chloropentacos-16-en-3-one
CID 162712776
tritriaconta-12,14-dien-5-one
CID 162922965
2-hydroxy-2-propylnonadec-4-enoic acid
CID 150727907
(E,2R)-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 118182212
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-12-oxo-2-propylnonadec-4-enal?
The IUPAC name of (E)-2-methyl-12-oxo-2-propylnonadec-4-enal (CID 144573497) is (E)-2-methyl-12-oxo-2-propylnonadec-4-enal.
What is the SMILES notation for (E)-2-methyl-12-oxo-2-propylnonadec-4-enal?
The canonical SMILES for (E)-2-methyl-12-oxo-2-propylnonadec-4-enal is CCCCCCCC(=O)CCCCCC/C=C/CC(C)(C=O)CCC.
What is the InChIKey of (E)-2-methyl-12-oxo-2-propylnonadec-4-enal?
The InChIKey is GWQAFBBUSRDZQO-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H42O2/c1-4-6-7-11-14-17-22(25)18-15-12-9-8-10-13-16-20-23(3,21-24)19-5-2/h13,16,21H,4-12,14-15,17-20H2,1-3H3/b16-13+.
What are the key properties of (E)-2-methyl-12-oxo-2-propylnonadec-4-enal?
(E)-2-methyl-12-oxo-2-propylnonadec-4-enal has a molecular weight of 350.59 g/mol, XLogP of 7.21, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-12-oxo-2-propylnonadec-4-enal is sourced from PubChem (CID 144573497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).