(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol

C27H40O2 — CID 11749906

IUPAC(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
SMILES[2H]C([2H])(O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCc1ccccc1
InChIInChI=1S/C27H40O2/c1-23(11-8-12-24(2)14-10-16-26(4)21-28)13-9-15-25(3)19-20-29-22-27-17-6-5-7-18-27/h5-7,12-13,16-19,28H,8-11,14-15,20-22H2,1-4H3/b23-13+,24-12+,25-19+,26-16+/i21D2
InChIKeyGWCYQMYNXUHCMZ-SRPRPKITSA-N
MW398.63 g/mol
LogP7.32
Rot. Bonds14

About (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol

(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol (PubChem CID 11749906) has the molecular formula C27H40O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol.

Molecular Properties

Compound Name(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
PubChem CID11749906
Molecular FormulaC27H40O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
SMILES[2H]C([2H])(O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCc1ccccc1
InChIInChI=1S/C27H40O2/c1-23(11-8-12-24(2)14-10-16-26(4)21-28)13-9-15-25(3)19-20-29-22-27-17-6-5-7-18-27/h5-7,12-13,16-19,28H,8-11,14-15,20-22H2,1-4H3/b23-13+,24-12+,25-19+,26-16+/i21D2
InChIKeyGWCYQMYNXUHCMZ-SRPRPKITSA-N
XLogP7.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol?
The IUPAC name of (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol (CID 11749906) is (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol.
What is the SMILES notation for (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol?
The canonical SMILES for (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol is [2H]C([2H])(O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCc1ccccc1.
What is the InChIKey of (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol?
The InChIKey is GWCYQMYNXUHCMZ-SRPRPKITSA-N. The full InChI is InChI=1S/C27H40O2/c1-23(11-8-12-24(2)14-10-16-26(4)21-28)13-9-15-25(3)19-20-29-22-27-17-6-5-7-18-27/h5-7,12-13,16-19,28H,8-11,14-15,20-22H2,1-4H3/b23-13+,24-12+,25-19+,26-16+/i21D2.
What are the key properties of (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol?
(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol has a molecular weight of 398.63 g/mol, XLogP of 7.32, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol is sourced from PubChem (CID 11749906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).