2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol

C31H48O2 — CID 5189703

IUPAC2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
SMILESCC(=CCc1c(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
InChIKeyBUFJIHPUGZHTHL-UHFFFAOYSA-N
MW452.72 g/mol
LogP9.49
Rot. Bonds14

About 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol

2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol (PubChem CID 5189703) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol.

Molecular Properties

Compound Name2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
PubChem CID5189703
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
SMILESCC(=CCc1c(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
InChIKeyBUFJIHPUGZHTHL-UHFFFAOYSA-N
XLogP9.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 59.49
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

4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
CID 102119808
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
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
2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol
CID 657021
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
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
2-methyl-3-[(2E,6E,10Z,14Z,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 134823864
2-methyl-3-[(2E,6Z,10Z,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 172914185

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol?
The IUPAC name of 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol (CID 5189703) is 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol.
What is the SMILES notation for 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol?
The canonical SMILES for 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol is CC(=CCc1c(C)c(O)c2ccccc2c1O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol?
The InChIKey is BUFJIHPUGZHTHL-UHFFFAOYSA-N. 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.
What are the key properties of 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol?
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol has a molecular weight of 452.72 g/mol, XLogP of 9.49, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol is sourced from PubChem (CID 5189703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).