2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol

C21H30O — CID 143249985

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol
SMILESC=C/C=C(\C=C)c1ccc(C(C)(C)CCCCCC)cc1O
InChIInChI=1S/C21H30O/c1-6-9-10-11-15-21(4,5)18-13-14-19(20(22)16-18)17(8-3)12-7-2/h7-8,12-14,16,22H,2-3,6,9-11,15H2,1,4-5H3/b17-12+
InChIKeyZDGYABFDZGTVCG-SFQUDFHCSA-N
MW298.47 g/mol
LogP6.40
Rot. Bonds9

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol

2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol (PubChem CID 143249985) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol
PubChem CID143249985
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol
SMILESC=C/C=C(\C=C)c1ccc(C(C)(C)CCCCCC)cc1O
InChIInChI=1S/C21H30O/c1-6-9-10-11-15-21(4,5)18-13-14-19(20(22)16-18)17(8-3)12-7-2/h7-8,12-14,16,22H,2-3,6,9-11,15H2,1,4-5H3/b17-12+
InChIKeyZDGYABFDZGTVCG-SFQUDFHCSA-N
XLogP6.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol (CID 143249985) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol is C=C/C=C(\C=C)c1ccc(C(C)(C)CCCCCC)cc1O.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol?
The InChIKey is ZDGYABFDZGTVCG-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H30O/c1-6-9-10-11-15-21(4,5)18-13-14-19(20(22)16-18)17(8-3)12-7-2/h7-8,12-14,16,22H,2-3,6,9-11,15H2,1,4-5H3/b17-12+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol?
2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol has a molecular weight of 298.47 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol is sourced from PubChem (CID 143249985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).