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

C31H48O4 — CID 102119810

IUPAC4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1(O)OO
InChIInChI=1S/C31H48O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)31(33,35-34)29-19-8-7-18-28(29)30(27)32/h7-8,18-20,22-24,33-34H,9-17,21H2,1-6H3/b25-20+
InChIKeyMFLHCHHHDRJHAT-LKUDQCMESA-N
MW484.72 g/mol
LogP8.61
Rot. Bonds15

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

4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one (PubChem CID 102119810) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one.

Molecular Properties

Compound Name4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one
PubChem CID102119810
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1(O)OO
InChIInChI=1S/C31H48O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)31(33,35-34)29-19-8-7-18-28(29)30(27)32/h7-8,18-20,22-24,33-34H,9-17,21H2,1-6H3/b25-20+
InChIKeyMFLHCHHHDRJHAT-LKUDQCMESA-N
XLogP8.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one?
The IUPAC name of 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one (CID 102119810) is 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one.
What is the SMILES notation for 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one?
The canonical SMILES for 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one is CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1(O)OO.
What is the InChIKey of 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one?
The InChIKey is MFLHCHHHDRJHAT-LKUDQCMESA-N. The full InChI is InChI=1S/C31H48O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)31(33,35-34)29-19-8-7-18-28(29)30(27)32/h7-8,18-20,22-24,33-34H,9-17,21H2,1-6H3/b25-20+.
What are the key properties of 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one?
4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one has a molecular weight of 484.72 g/mol, XLogP of 8.61, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one is sourced from PubChem (CID 102119810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).