4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate

C31H47O2- — CID 102119808

IUPAC4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
SMILESC/C(=C\Cc1c(C)c([O-])c2ccccc2c1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/p-1/b25-20+
InChIKeyBUFJIHPUGZHTHL-LKUDQCMESA-M
MW451.72 g/mol
LogP8.86
Rot. Bonds14

About 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate

4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate (PubChem CID 102119808) has the molecular formula C31H47O2- and a molecular weight of 451.72 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate.

Molecular Properties

Compound Name4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
PubChem CID102119808
Molecular FormulaC31H47O2-
Molecular Weight451.72 g/mol
Exact Mass451.36
IUPAC Name4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
SMILESC/C(=C\Cc1c(C)c([O-])c2ccccc2c1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/p-1/b25-20+
InChIKeyBUFJIHPUGZHTHL-LKUDQCMESA-M
XLogP8.86
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.72
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
2-methyl-3-[(2E,6E,10E,14E,18Z,22E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,34-heptaenyl]naphthalene-1,4-diol
CID 156905875
[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
CID 10414847
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol
CID 657021
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
CID 54410535
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
CID 19863840
2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
CID 23724602
[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
CID 135190881
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride
CID 158951690

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate?
The IUPAC name of 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate (CID 102119808) is 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate.
What is the SMILES notation for 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate?
The canonical SMILES for 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate is C/C(=C\Cc1c(C)c([O-])c2ccccc2c1O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate?
The InChIKey is BUFJIHPUGZHTHL-LKUDQCMESA-M. The full InChI is InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/p-1/b25-20+.
What are the key properties of 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate?
4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate has a molecular weight of 451.72 g/mol, XLogP of 8.86, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate is sourced from PubChem (CID 102119808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).