2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol

C28H48O2 — CID 70000983

IUPAC2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol
SMILESCCc1cc(O)cc(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c1O
InChIInChI=1S/C28H48O2/c1-7-25-19-27(29)20-26(28(25)30)18-17-24(6)16-10-15-23(5)14-9-13-22(4)12-8-11-21(2)3/h17,19-23,29-30H,7-16,18H2,1-6H3
InChIKeyKTJUWPKGZKFLAB-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.59
Rot. Bonds15

About 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol

2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol (PubChem CID 70000983) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol
PubChem CID70000983
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol
SMILESCCc1cc(O)cc(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c1O
InChIInChI=1S/C28H48O2/c1-7-25-19-27(29)20-26(28(25)30)18-17-24(6)16-10-15-23(5)14-9-13-22(4)12-8-11-21(2)3/h17,19-23,29-30H,7-16,18H2,1-6H3
InChIKeyKTJUWPKGZKFLAB-UHFFFAOYSA-N
XLogP8.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.59
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

2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
CID 23724602
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
CID 19863840
2-(3,7,11,15-tetramethylhexadec-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 54536347
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
CID 54410535
CID 160640482
CID 160640482
(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
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
CID 102119808

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol?
The IUPAC name of 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol (CID 70000983) is 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol.
What is the SMILES notation for 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol?
The canonical SMILES for 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol is CCc1cc(O)cc(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c1O.
What is the InChIKey of 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol?
The InChIKey is KTJUWPKGZKFLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-7-25-19-27(29)20-26(28(25)30)18-17-24(6)16-10-15-23(5)14-9-13-22(4)12-8-11-21(2)3/h17,19-23,29-30H,7-16,18H2,1-6H3.
What are the key properties of 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol?
2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol has a molecular weight of 416.69 g/mol, XLogP of 8.59, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol is sourced from PubChem (CID 70000983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).