6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one

C31H47NO3 — CID 5376134

IUPAC6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESC/C(=C\Cc1c(C)[nH]c2cc3c(cc2c1=O)OCO3)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C31H47NO3/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-26-25(6)32-28-19-30-29(34-20-35-30)18-27(28)31(26)33/h16,18-19,21-23H,7-15,17,20H2,1-6H3,(H,32,33)/b24-16+
InChIKeyQICWWCPSSJZRPJ-LFVJCYFKSA-N
MW481.72 g/mol
LogP8.49
Rot. Bonds14

About 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one

6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one (PubChem CID 5376134) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one.

Molecular Properties

Compound Name6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
PubChem CID5376134
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Name6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESC/C(=C\Cc1c(C)[nH]c2cc3c(cc2c1=O)OCO3)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C31H47NO3/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-26-25(6)32-28-19-30-29(34-20-35-30)18-27(28)31(26)33/h16,18-19,21-23H,7-15,17,20H2,1-6H3,(H,32,33)/b24-16+
InChIKeyQICWWCPSSJZRPJ-LFVJCYFKSA-N
XLogP8.49
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-7-propan-2-yl-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 62914777
1-(6-methyl-5H-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-amine
CID 82495723
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
CID 23724602
2-ethyl-6-(3,7,11,15-tetramethylhexadec-2-enyl)benzene-1,4-diol
CID 70000983
1-(7-methyl-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)propan-2-one
CID 82497834
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride
CID 158951690
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
CID 54410535
CID 160640482
CID 160640482
[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
CID 10414847
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
CID 19863840

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The IUPAC name of 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one (CID 5376134) is 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one.
What is the SMILES notation for 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The canonical SMILES for 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one is C/C(=C\Cc1c(C)[nH]c2cc3c(cc2c1=O)OCO3)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The InChIKey is QICWWCPSSJZRPJ-LFVJCYFKSA-N. The full InChI is InChI=1S/C31H47NO3/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-26-25(6)32-28-19-30-29(34-20-35-30)18-27(28)31(26)33/h16,18-19,21-23H,7-15,17,20H2,1-6H3,(H,32,33)/b24-16+.
What are the key properties of 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one has a molecular weight of 481.72 g/mol, XLogP of 8.49, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one is sourced from PubChem (CID 5376134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).