1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene

C25H38O — CID 59926362

IUPAC1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
SMILESC/C=C(C)/C=C/C=C(\C)c1cc(C(C)(C)C)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C25H38O/c1-11-18(3)14-13-15-19(4)20-16-21(24(5,6)7)23(26-12-2)22(17-20)25(8,9)10/h11,13-17H,12H2,1-10H3/b14-13+,18-11+,19-15+
InChIKeyAQDAXSCIEQDRPG-YPUIWNNRSA-N
MW354.58 g/mol
LogP7.61
Rot. Bonds5

About 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene

1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene (PubChem CID 59926362) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
PubChem CID59926362
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
SMILESC/C=C(C)/C=C/C=C(\C)c1cc(C(C)(C)C)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C25H38O/c1-11-18(3)14-13-15-19(4)20-16-21(24(5,6)7)23(26-12-2)22(17-20)25(8,9)10/h11,13-17H,12H2,1-10H3/b14-13+,18-11+,19-15+
InChIKeyAQDAXSCIEQDRPG-YPUIWNNRSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?
The IUPAC name of 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene (CID 59926362) is 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?
The canonical SMILES for 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene is C/C=C(C)/C=C/C=C(\C)c1cc(C(C)(C)C)c(OCC)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?
The InChIKey is AQDAXSCIEQDRPG-YPUIWNNRSA-N. The full InChI is InChI=1S/C25H38O/c1-11-18(3)14-13-15-19(4)20-16-21(24(5,6)7)23(26-12-2)22(17-20)25(8,9)10/h11,13-17H,12H2,1-10H3/b14-13+,18-11+,19-15+.
What are the key properties of 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?
1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene has a molecular weight of 354.58 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene is sourced from PubChem (CID 59926362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).