2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride

C31H47F13O2 — CID 158951690

IUPAC2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O.F.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C31H46O2.6F2.FH/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;6*1-2;/h7-8,18-20,22-24H,9-17,21H2,1-6H3;;;;;;;1H/b25-20+;;;;;;;
InChIKeyJLMVNLRGPNNTAN-NVSQRUTISA-N
MW698.69 g/mol
LogP14.35
Rot. Bonds14

About 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride

2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride (PubChem CID 158951690) has the molecular formula C31H47F13O2 and a molecular weight of 698.69 g/mol. Its IUPAC name is 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride.

Molecular Properties

Compound Name2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride
PubChem CID158951690
Molecular FormulaC31H47F13O2
Molecular Weight698.69 g/mol
Exact Mass698.34
IUPAC Name2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O.F.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C31H46O2.6F2.FH/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;6*1-2;/h7-8,18-20,22-24H,9-17,21H2,1-6H3;;;;;;;1H/b25-20+;;;;;;;
InChIKeyJLMVNLRGPNNTAN-NVSQRUTISA-N
XLogP14.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride?
The IUPAC name of 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride (CID 158951690) is 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride.
What is the SMILES notation for 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride?
The canonical SMILES for 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride is CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O.F.FF.FF.FF.FF.FF.FF.
What is the InChIKey of 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride?
The InChIKey is JLMVNLRGPNNTAN-NVSQRUTISA-N. The full InChI is InChI=1S/C31H46O2.6F2.FH/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;6*1-2;/h7-8,18-20,22-24H,9-17,21H2,1-6H3;;;;;;;1H/b25-20+;;;;;;;.
What are the key properties of 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride?
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride has a molecular weight of 698.69 g/mol, XLogP of 14.35, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride is sourced from PubChem (CID 158951690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).