(2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol

C30H52O2 — CID 88580495

IUPAC(2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol
SMILESC=C/C(=C\C(=C/CC(C)(C)C)C(C)(C)C)C(O)OCC(=C)CC/C(=C\C)C(CC)CCC
InChIInChI=1S/C30H52O2/c1-12-16-24(13-2)25(14-3)18-17-23(5)22-32-28(31)26(15-4)21-27(30(9,10)11)19-20-29(6,7)8/h14-15,19,21,24,28,31H,4-5,12-13,16-18,20,22H2,1-3,6-11H3/b25-14+,26-21+,27-19+
InChIKeySVPWMPSHYNKSLK-RACHAZQNSA-N
MW444.74 g/mol
LogP8.95
Rot. Bonds14

About (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol

(2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol (PubChem CID 88580495) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol
PubChem CID88580495
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol
SMILESC=C/C(=C\C(=C/CC(C)(C)C)C(C)(C)C)C(O)OCC(=C)CC/C(=C\C)C(CC)CCC
InChIInChI=1S/C30H52O2/c1-12-16-24(13-2)25(14-3)18-17-23(5)22-32-28(31)26(15-4)21-27(30(9,10)11)19-20-29(6,7)8/h14-15,19,21,24,28,31H,4-5,12-13,16-18,20,22H2,1-3,6-11H3/b25-14+,26-21+,27-19+
InChIKeySVPWMPSHYNKSLK-RACHAZQNSA-N
XLogP8.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 58.95
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol?
The IUPAC name of (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol (CID 88580495) is (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol.
What is the SMILES notation for (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol?
The canonical SMILES for (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol is C=C/C(=C\C(=C/CC(C)(C)C)C(C)(C)C)C(O)OCC(=C)CC/C(=C\C)C(CC)CCC.
What is the InChIKey of (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol?
The InChIKey is SVPWMPSHYNKSLK-RACHAZQNSA-N. The full InChI is InChI=1S/C30H52O2/c1-12-16-24(13-2)25(14-3)18-17-23(5)22-32-28(31)26(15-4)21-27(30(9,10)11)19-20-29(6,7)8/h14-15,19,21,24,28,31H,4-5,12-13,16-18,20,22H2,1-3,6-11H3/b25-14+,26-21+,27-19+.
What are the key properties of (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol?
(2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol has a molecular weight of 444.74 g/mol, XLogP of 8.95, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-tert-butyl-2-ethenyl-1-[(5E)-6-ethyl-5-ethylidene-2-methylidenenonoxy]-7,7-dimethylocta-2,4-dien-1-ol is sourced from PubChem (CID 88580495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).