2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol

C28H48O2 — CID 23724602

IUPAC2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
SMILESC/C(=C\Cc1cc(O)c(C)c(C)c1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+
InChIKeySUFZKUBNOVDJRR-HAVVHWLPSA-N
MW416.69 g/mol
LogP8.64
Rot. Bonds14

About 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol

2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol (PubChem CID 23724602) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol.

Molecular Properties

Compound Name2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
PubChem CID23724602
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
SMILESC/C(=C\Cc1cc(O)c(C)c(C)c1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+
InChIKeySUFZKUBNOVDJRR-HAVVHWLPSA-N
XLogP8.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol
CID 70000983
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
CID 19863840
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
CID 54410535
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
CID 102119808
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 137412886
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol?
The IUPAC name of 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol (CID 23724602) is 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol.
What is the SMILES notation for 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol?
The canonical SMILES for 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol is C/C(=C\Cc1cc(O)c(C)c(C)c1O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol?
The InChIKey is SUFZKUBNOVDJRR-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+.
What are the key properties of 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol?
2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol has a molecular weight of 416.69 g/mol, XLogP of 8.64, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol is sourced from PubChem (CID 23724602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).