(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal

C19H32O2 — CID 101253744

IUPAC(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)CC[C@H](C=O)C(C)C
InChIInChI=1S/C19H32O2/c1-15(2)19(14-20)13-12-17(4)9-6-8-16(3)10-7-11-18(5)21/h9-10,14-15,19H,6-8,11-13H2,1-5H3/b16-10+,17-9+/t19-/m1/s1
InChIKeyNHEMXFRGQTWGOI-QSGOJCCDSA-N
MW292.46 g/mol
LogP5.28
Rot. Bonds11

About (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal

(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal (PubChem CID 101253744) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal.

Molecular Properties

Compound Name(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal
PubChem CID101253744
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)CC[C@H](C=O)C(C)C
InChIInChI=1S/C19H32O2/c1-15(2)19(14-20)13-12-17(4)9-6-8-16(3)10-7-11-18(5)21/h9-10,14-15,19H,6-8,11-13H2,1-5H3/b16-10+,17-9+/t19-/m1/s1
InChIKeyNHEMXFRGQTWGOI-QSGOJCCDSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.28
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'}

Analyze (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal with MolForge

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Related Compounds

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(E)-6-methyl-8-propan-2-yloxyoct-5-en-2-one
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Frequently Asked Questions

What is the IUPAC name of (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal?
The IUPAC name of (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal (CID 101253744) is (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal.
What is the SMILES notation for (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal?
The canonical SMILES for (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal is CC(=O)CC/C=C(\C)CC/C=C(\C)CC[C@H](C=O)C(C)C.
What is the InChIKey of (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal?
The InChIKey is NHEMXFRGQTWGOI-QSGOJCCDSA-N. The full InChI is InChI=1S/C19H32O2/c1-15(2)19(14-20)13-12-17(4)9-6-8-16(3)10-7-11-18(5)21/h9-10,14-15,19H,6-8,11-13H2,1-5H3/b16-10+,17-9+/t19-/m1/s1.
What are the key properties of (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal?
(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal has a molecular weight of 292.46 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal is sourced from PubChem (CID 101253744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).