(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide

C18H29NO3 — CID 170169880

IUPAC(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
SMILESCCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C18H29NO3/c1-4-16(20)13-11-9-7-5-6-8-10-12-14-17(21)19-15-18(2,3)22/h7-10,12,14,22H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+
InChIKeyVBPJOLZEHVDXMU-RLMPMMINSA-N
MW307.43 g/mol
LogP3.08
Rot. Bonds11

About (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide

(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide (PubChem CID 170169880) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide.

Molecular Properties

Compound Name(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
PubChem CID170169880
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
SMILESCCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C18H29NO3/c1-4-16(20)13-11-9-7-5-6-8-10-12-14-17(21)19-15-18(2,3)22/h7-10,12,14,22H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+
InChIKeyVBPJOLZEHVDXMU-RLMPMMINSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

Hydroxy-Gamma-Isosanshool
CID 14135316
Tetrahydrobungeanool
CID 5321844
Hydroxy-Alpha-Sanshool
CID 10084135
Hydroxy-Beta-Sanshool
CID 10220912
Hydroxy-Gamma-Sanshool
CID 14135317
Isobungeanool
CID 14135320
Lanyuamide Ii
CID 5318940
Bungeanool
CID 14135319
(2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
CID 46870578
Dihydrobungeanool
CID 5316694
ZP-amide B
CID 127027960
Hydroxy lanyuamide I
CID 171117773

Frequently Asked Questions

What is the IUPAC name of (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The IUPAC name of (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide (CID 170169880) is (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide.
What is the SMILES notation for (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The canonical SMILES for (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide is CCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O.
What is the InChIKey of (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The InChIKey is VBPJOLZEHVDXMU-RLMPMMINSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-16(20)13-11-9-7-5-6-8-10-12-14-17(21)19-15-18(2,3)22/h7-10,12,14,22H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+.
What are the key properties of (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
(2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide has a molecular weight of 307.43 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8Z)-N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide is sourced from PubChem (CID 170169880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).