[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate

C31H40O2 — CID 67644130

IUPAC[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1cccc2ccccc12
InChIInChI=1S/C31H40O2/c1-24(2)12-8-13-25(3)14-9-15-26(4)16-10-17-27(5)22-23-33-31(32)30-21-11-19-28-18-6-7-20-29(28)30/h6-7,11-12,14,16,18-22H,8-10,13,15,17,23H2,1-5H3/b25-14+,26-16+,27-22+
InChIKeyVJDOUVPLKZHJAR-CBJNVDPLSA-N
MW444.66 g/mol
LogP9.14
Rot. Bonds12

About [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate

[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate (PubChem CID 67644130) has the molecular formula C31H40O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
PubChem CID67644130
Molecular FormulaC31H40O2
Molecular Weight444.66 g/mol
Exact Mass444.30
IUPAC Name[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1cccc2ccccc12
InChIInChI=1S/C31H40O2/c1-24(2)12-8-13-25(3)14-9-15-26(4)16-10-17-27(5)22-23-33-31(32)30-21-11-19-28-18-6-7-20-29(28)30/h6-7,11-12,14,16,18-22H,8-10,13,15,17,23H2,1-5H3/b25-14+,26-16+,27-22+
InChIKeyVJDOUVPLKZHJAR-CBJNVDPLSA-N
XLogP9.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
[(E)-but-2-enyl] naphthalene-1-carboxylate
CID 15424069
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
CID 67642806
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate?
The IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate (CID 67644130) is [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate?
The canonical SMILES for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1cccc2ccccc12.
What is the InChIKey of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate?
The InChIKey is VJDOUVPLKZHJAR-CBJNVDPLSA-N. The full InChI is InChI=1S/C31H40O2/c1-24(2)12-8-13-25(3)14-9-15-26(4)16-10-17-27(5)22-23-33-31(32)30-21-11-19-28-18-6-7-20-29(28)30/h6-7,11-12,14,16,18-22H,8-10,13,15,17,23H2,1-5H3/b25-14+,26-16+,27-22+.
What are the key properties of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate?
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate has a molecular weight of 444.66 g/mol, XLogP of 9.14, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 67644130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).