2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol

C56H100O2 — CID 657021

IUPAC2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol
SMILESCc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2ccccc2c1O
InChIInChI=1S/C56H100O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,38-39,42-50,57-58H,14-37,40-41H2,1-11H3
InChIKeyPDKXWSQLBMDZHO-UHFFFAOYSA-N
MW805.41 g/mol
LogP18.60
Rot. Bonds35

About 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol

2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol (PubChem CID 657021) has the molecular formula C56H100O2 and a molecular weight of 805.41 g/mol. Its IUPAC name is 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol.

Molecular Properties

Compound Name2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol
PubChem CID657021
Molecular FormulaC56H100O2
Molecular Weight805.41 g/mol
Exact Mass804.77
IUPAC Name2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol
SMILESCc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2ccccc2c1O
InChIInChI=1S/C56H100O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,38-39,42-50,57-58H,14-37,40-41H2,1-11H3
InChIKeyPDKXWSQLBMDZHO-UHFFFAOYSA-N
XLogP18.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.41
LogP ≤ 518.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol?
The IUPAC name of 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol (CID 657021) is 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol.
What is the SMILES notation for 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol?
The canonical SMILES for 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol is Cc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2ccccc2c1O.
What is the InChIKey of 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol?
The InChIKey is PDKXWSQLBMDZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,38-39,42-50,57-58H,14-37,40-41H2,1-11H3.
What are the key properties of 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol?
2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol has a molecular weight of 805.41 g/mol, XLogP of 18.60, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol is sourced from PubChem (CID 657021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).