(2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide

C18H29NO2 — CID 163105333

IUPAC(2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide
SMILESCCC(=O)CC/C=C\CC/C=C/C=C/C(=O)N[C@@H](C)CC
InChIInChI=1S/C18H29NO2/c1-4-16(3)19-18(21)15-13-11-9-7-6-8-10-12-14-17(20)5-2/h8-11,13,15-16H,4-7,12,14H2,1-3H3,(H,19,21)/b10-8-,11-9+,15-13+/t16-/m0/s1
InChIKeyOBNIDIWJYWROBE-QJJSHSIDSA-N
MW291.44 g/mol
LogP4.11
Rot. Bonds11

About (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide

(2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide (PubChem CID 163105333) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide.

Molecular Properties

Compound Name(2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide
PubChem CID163105333
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide
SMILESCCC(=O)CC/C=C\CC/C=C/C=C/C(=O)N[C@@H](C)CC
InChIInChI=1S/C18H29NO2/c1-4-16(3)19-18(21)15-13-11-9-7-6-8-10-12-14-17(20)5-2/h8-11,13,15-16H,4-7,12,14H2,1-3H3,(H,19,21)/b10-8-,11-9+,15-13+/t16-/m0/s1
InChIKeyOBNIDIWJYWROBE-QJJSHSIDSA-N
XLogP4.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide?
The IUPAC name of (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide (CID 163105333) is (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide.
What is the SMILES notation for (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide?
The canonical SMILES for (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide is CCC(=O)CC/C=C\CC/C=C/C=C/C(=O)N[C@@H](C)CC.
What is the InChIKey of (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide?
The InChIKey is OBNIDIWJYWROBE-QJJSHSIDSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-16(3)19-18(21)15-13-11-9-7-6-8-10-12-14-17(20)5-2/h8-11,13,15-16H,4-7,12,14H2,1-3H3,(H,19,21)/b10-8-,11-9+,15-13+/t16-/m0/s1.
What are the key properties of (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide?
(2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide has a molecular weight of 291.44 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8Z)-N-[(2S)-butan-2-yl]-12-oxotetradeca-2,4,8-trienamide is sourced from PubChem (CID 163105333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).