(2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide

C16H27NO4 — CID 127029504

IUPAC(2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide
SMILESC[C@H](O)[C@@H](O)/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C16H27NO4/c1-13(18)14(19)10-8-6-4-5-7-9-11-15(20)17-12-16(2,3)21/h4,6,8-11,13-14,18-19,21H,5,7,12H2,1-3H3,(H,17,20)/b6-4+,10-8+,11-9+/t13-,14-/m0/s1
InChIKeyXZFVWEROJZOTMT-KZWWLUGGSA-N
MW297.39 g/mol
LogP1.06
Rot. Bonds9

About (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide

(2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide (PubChem CID 127029504) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide.

Molecular Properties

Compound Name(2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide
PubChem CID127029504
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide
SMILESC[C@H](O)[C@@H](O)/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C16H27NO4/c1-13(18)14(19)10-8-6-4-5-7-9-11-15(20)17-12-16(2,3)21/h4,6,8-11,13-14,18-19,21H,5,7,12H2,1-3H3,(H,17,20)/b6-4+,10-8+,11-9+/t13-,14-/m0/s1
InChIKeyXZFVWEROJZOTMT-KZWWLUGGSA-N
XLogP1.06
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide?
The IUPAC name of (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide (CID 127029504) is (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide.
What is the SMILES notation for (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide?
The canonical SMILES for (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide is C[C@H](O)[C@@H](O)/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O.
What is the InChIKey of (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide?
The InChIKey is XZFVWEROJZOTMT-KZWWLUGGSA-N. The full InChI is InChI=1S/C16H27NO4/c1-13(18)14(19)10-8-6-4-5-7-9-11-15(20)17-12-16(2,3)21/h4,6,8-11,13-14,18-19,21H,5,7,12H2,1-3H3,(H,17,20)/b6-4+,10-8+,11-9+/t13-,14-/m0/s1.
What are the key properties of (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide?
(2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide has a molecular weight of 297.39 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,8E,10S,11S)-10,11-dihydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8-trienamide is sourced from PubChem (CID 127029504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).