(2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide

C27H39NO2 — CID 70585507

IUPAC(2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide
SMILESCC(C)=CCC/C(C)=C/CC/C(=C\CC/C(C)=C/C(=O)NCc1ccccc1)CO
InChIInChI=1S/C27H39NO2/c1-22(2)11-8-12-23(3)13-9-17-26(21-29)18-10-14-24(4)19-27(30)28-20-25-15-6-5-7-16-25/h5-7,11,13,15-16,18-19,29H,8-10,12,14,17,20-21H2,1-4H3,(H,28,30)/b23-13+,24-19+,26-18+
InChIKeyHKMRDBMFEMLMJA-CRLSLUHGSA-N
MW409.61 g/mol
LogP6.42
Rot. Bonds13

About (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide

(2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide (PubChem CID 70585507) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide.

Molecular Properties

Compound Name(2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide
PubChem CID70585507
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide
SMILESCC(C)=CCC/C(C)=C/CC/C(=C\CC/C(C)=C/C(=O)NCc1ccccc1)CO
InChIInChI=1S/C27H39NO2/c1-22(2)11-8-12-23(3)13-9-17-26(21-29)18-10-14-24(4)19-27(30)28-20-25-15-6-5-7-16-25/h5-7,11,13,15-16,18-19,29H,8-10,12,14,17,20-21H2,1-4H3,(H,28,30)/b23-13+,24-19+,26-18+
InChIKeyHKMRDBMFEMLMJA-CRLSLUHGSA-N
XLogP6.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide with MolForge

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Related Compounds

(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol
CID 11070884
(2E,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 10236560
(2Z,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 23466450
N-benzyl-N'-(3,7-dimethylocta-2,6-dienylideneamino)butanediamide
CID 3317307
N-[2-(dimethylamino)ethyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
CID 54133454
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
(Z)-3-methyl-5-phenyl-N-prop-2-ynylpent-2-enamide
CID 75364637

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide?
The IUPAC name of (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide (CID 70585507) is (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide.
What is the SMILES notation for (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide?
The canonical SMILES for (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide is CC(C)=CCC/C(C)=C/CC/C(=C\CC/C(C)=C/C(=O)NCc1ccccc1)CO.
What is the InChIKey of (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide?
The InChIKey is HKMRDBMFEMLMJA-CRLSLUHGSA-N. The full InChI is InChI=1S/C27H39NO2/c1-22(2)11-8-12-23(3)13-9-17-26(21-29)18-10-14-24(4)19-27(30)28-20-25-15-6-5-7-16-25/h5-7,11,13,15-16,18-19,29H,8-10,12,14,17,20-21H2,1-4H3,(H,28,30)/b23-13+,24-19+,26-18+.
What are the key properties of (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide?
(2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide has a molecular weight of 409.61 g/mol, XLogP of 6.42, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-N-benzyl-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenamide is sourced from PubChem (CID 70585507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).