16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene

C24H39NO4 — CID 153438136

IUPAC16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene
SMILES[C-]#[N+]C(C)=CCC=CC(=C)C(CC(CC(CC(OC)C(C)C=C)OC)OC)OC
InChIInChI=1S/C24H39NO4/c1-10-18(2)23(28-8)16-21(26-6)15-22(27-7)17-24(29-9)19(3)13-11-12-14-20(4)25-5/h10-11,13-14,18,21-24H,1,3,12,15-17H2,2,4,6-9H3
InChIKeyXIKSEKRSKNMFQD-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.36
Rot. Bonds16

About 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene

16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene (PubChem CID 153438136) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene.

Molecular Properties

Compound Name16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene
PubChem CID153438136
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene
SMILES[C-]#[N+]C(C)=CCC=CC(=C)C(CC(CC(CC(OC)C(C)C=C)OC)OC)OC
InChIInChI=1S/C24H39NO4/c1-10-18(2)23(28-8)16-21(26-6)15-22(27-7)17-24(29-9)19(3)13-11-12-14-20(4)25-5/h10-11,13-14,18,21-24H,1,3,12,15-17H2,2,4,6-9H3
InChIKeyXIKSEKRSKNMFQD-UHFFFAOYSA-N
XLogP5.36
TPSA41.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl-[(2S,4E,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl]azanide
CID 163116873
(3Z)-2,7-dimethylocta-1,3,6-triene;ethene
CID 143233879
triethyl-[(3E,6R,8S,10S)-8-methoxy-6-methyl-10-triethylsilyloxytrideca-1,3,12-trien-2-yl]oxysilane
CID 72723811
(E)-5-methoxy-4,7-dimethyloct-2-en-1-ol
CID 87273368
methanidyl-[(2E,4E,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]azanium
CID 163141413
(2R,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol
CID 10559649
(2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol
CID 10845422
2,6-dimethylocta-1,3,7-triene
CID 522318
3-methoxyhept-6-en-2-one
CID 45085639
(2Z)-1-methoxy-2-methylpenta-2,4-dien-1-amine
CID 167020251
3-methyl-4-(3-methylnon-1-en-4-yloxy)non-1-ene
CID 22465178
3,4-dimethylhexa-1,5-diene
CID 521244

Frequently Asked Questions

What is the IUPAC name of 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene?
The IUPAC name of 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene (CID 153438136) is 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene.
What is the SMILES notation for 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene?
The canonical SMILES for 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene is [C-]#[N+]C(C)=CCC=CC(=C)C(CC(CC(CC(OC)C(C)C=C)OC)OC)OC.
What is the InChIKey of 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene?
The InChIKey is XIKSEKRSKNMFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-10-18(2)23(28-8)16-21(26-6)15-22(27-7)17-24(29-9)19(3)13-11-12-14-20(4)25-5/h10-11,13-14,18,21-24H,1,3,12,15-17H2,2,4,6-9H3.
What are the key properties of 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene?
16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene has a molecular weight of 405.58 g/mol, XLogP of 5.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-isocyano-4,6,8,10-tetramethoxy-3-methyl-11-methylideneheptadeca-1,12,15-triene is sourced from PubChem (CID 153438136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).