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

C26H44O2 — CID 19863840

IUPAC3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
SMILESC/C(=C\Cc1cccc(O)c1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H44O2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)18-19-24-16-9-17-25(27)26(24)28/h9,16-18,20-22,27-28H,6-8,10-15,19H2,1-5H3/b23-18+
InChIKeyZHDHREQWJIYHGE-PTGBLXJZSA-N
MW388.64 g/mol
LogP8.03
Rot. Bonds14

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

3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol (PubChem CID 19863840) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
PubChem CID19863840
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
SMILESC/C(=C\Cc1cccc(O)c1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H44O2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)18-19-24-16-9-17-25(27)26(24)28/h9,16-18,20-22,27-28H,6-8,10-15,19H2,1-5H3/b23-18+
InChIKeyZHDHREQWJIYHGE-PTGBLXJZSA-N
XLogP8.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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
2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol
CID 70000983
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
CID 102119808
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene
CID 59671970
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
CID 141183954
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
CID 54410535
[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)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol?
The IUPAC name of 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol (CID 19863840) is 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol?
The canonical SMILES for 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol is C/C(=C\Cc1cccc(O)c1O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol?
The InChIKey is ZHDHREQWJIYHGE-PTGBLXJZSA-N. The full InChI is InChI=1S/C26H44O2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)18-19-24-16-9-17-25(27)26(24)28/h9,16-18,20-22,27-28H,6-8,10-15,19H2,1-5H3/b23-18+.
What are the key properties of 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol?
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol has a molecular weight of 388.64 g/mol, XLogP of 8.03, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol is sourced from PubChem (CID 19863840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).