3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate

C31H40N2O2 — CID 91167435

IUPAC3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C(C#N)=CC1CCN2CCCc3cccc1c32
InChIInChI=1S/C31H40N2O2/c1-23(2)9-5-10-24(3)11-6-12-25(4)17-20-35-31(34)28(22-32)21-27-16-19-33-18-8-14-26-13-7-15-29(27)30(26)33/h7,9,11,13,15,17,21,27H,5-6,8,10,12,14,16,18-20H2,1-4H3
InChIKeyOYRBDCVSHDYPIH-UHFFFAOYSA-N
MW472.67 g/mol
LogP7.34
Rot. Bonds10

About 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate

3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate (PubChem CID 91167435) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate
PubChem CID91167435
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C(C#N)=CC1CCN2CCCc3cccc1c32
InChIInChI=1S/C31H40N2O2/c1-23(2)9-5-10-24(3)11-6-12-25(4)17-20-35-31(34)28(22-32)21-27-16-19-33-18-8-14-26-13-7-15-29(27)30(26)33/h7,9,11,13,15,17,21,27H,5-6,8,10,12,14,16,18-20H2,1-4H3
InChIKeyOYRBDCVSHDYPIH-UHFFFAOYSA-N
XLogP7.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate with MolForge

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Related Compounds

2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile
CID 87314819
ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate
CID 5357516
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclobutanecarboxylate
CID 137492389
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate
CID 3690385
N-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 5147746
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537246
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
CID 140995074
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate (CID 91167435) is 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate is CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C(C#N)=CC1CCN2CCCc3cccc1c32.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate?
The InChIKey is OYRBDCVSHDYPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-23(2)9-5-10-24(3)11-6-12-25(4)17-20-35-31(34)28(22-32)21-27-16-19-33-18-8-14-26-13-7-15-29(27)30(26)33/h7,9,11,13,15,17,21,27H,5-6,8,10,12,14,16,18-20H2,1-4H3.
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate?
3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate has a molecular weight of 472.67 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 91167435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).