(4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol

C27H46O2 — CID 171351285

IUPAC(4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H46O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20,27-28H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
InChIKeyWSRXOHRHBMSEHI-ROBAGEODSA-N
MW402.66 g/mol
LogP8.21
Rot. Bonds15

About (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol

(4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol (PubChem CID 171351285) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol.

Molecular Properties

Compound Name(4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
PubChem CID171351285
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H46O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20,27-28H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
InChIKeyWSRXOHRHBMSEHI-ROBAGEODSA-N
XLogP8.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol?
The IUPAC name of (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol (CID 171351285) is (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol.
What is the SMILES notation for (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol?
The canonical SMILES for (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol?
The InChIKey is WSRXOHRHBMSEHI-ROBAGEODSA-N. The full InChI is InChI=1S/C27H46O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20,27-28H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+.
What are the key properties of (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol?
(4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol has a molecular weight of 402.66 g/mol, XLogP of 8.21, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol is sourced from PubChem (CID 171351285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).