(2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide

C18H29NO3 — CID 176792793

IUPAC(2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide
SMILESCC(O)/C=C/C=C/C(O)CC/C=C/C=C/C(=O)NCC(C)C
InChIInChI=1S/C18H29NO3/c1-15(2)14-19-18(22)13-7-5-4-6-11-17(21)12-9-8-10-16(3)20/h4-5,7-10,12-13,15-17,20-21H,6,11,14H2,1-3H3,(H,19,22)/b5-4+,10-8+,12-9+,13-7+
InChIKeyYBWQRWPZQDEHEI-SOHRNAHQSA-N
MW307.43 g/mol
LogP2.51
Rot. Bonds10

About (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide

(2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide (PubChem CID 176792793) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide.

Molecular Properties

Compound Name(2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide
PubChem CID176792793
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide
SMILESCC(O)/C=C/C=C/C(O)CC/C=C/C=C/C(=O)NCC(C)C
InChIInChI=1S/C18H29NO3/c1-15(2)14-19-18(22)13-7-5-4-6-11-17(21)12-9-8-10-16(3)20/h4-5,7-10,12-13,15-17,20-21H,6,11,14H2,1-3H3,(H,19,22)/b5-4+,10-8+,12-9+,13-7+
InChIKeyYBWQRWPZQDEHEI-SOHRNAHQSA-N
XLogP2.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide?
The IUPAC name of (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide (CID 176792793) is (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide.
What is the SMILES notation for (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide?
The canonical SMILES for (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide is CC(O)/C=C/C=C/C(O)CC/C=C/C=C/C(=O)NCC(C)C.
What is the InChIKey of (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide?
The InChIKey is YBWQRWPZQDEHEI-SOHRNAHQSA-N. The full InChI is InChI=1S/C18H29NO3/c1-15(2)14-19-18(22)13-7-5-4-6-11-17(21)12-9-8-10-16(3)20/h4-5,7-10,12-13,15-17,20-21H,6,11,14H2,1-3H3,(H,19,22)/b5-4+,10-8+,12-9+,13-7+.
What are the key properties of (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide?
(2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide has a molecular weight of 307.43 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,9E,11E)-8,13-dihydroxy-N-(2-methylpropyl)tetradeca-2,4,9,11-tetraenamide is sourced from PubChem (CID 176792793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).