2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione

C35H54O2 — CID 159785526

IUPAC2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\CCCC(C)CCCC(C)CCCC(C)C)CCC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H54O2/c1-25(2)13-10-14-27(5)15-11-16-28(6)17-12-18-30(22-21-26(3)4)23-24-31-29(7)34(36)32-19-8-9-20-33(32)35(31)37/h8-9,19-20,23,25-28H,10-18,21-22,24H2,1-7H3/b30-23+
InChIKeyMYJCXQZBDHUNGQ-JJKYIXSRSA-N
MW506.82 g/mol
LogP10.57
Rot. Bonds17

About 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione

2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione (PubChem CID 159785526) has the molecular formula C35H54O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione
PubChem CID159785526
Molecular FormulaC35H54O2
Molecular Weight506.82 g/mol
Exact Mass506.41
IUPAC Name2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\CCCC(C)CCCC(C)CCCC(C)C)CCC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H54O2/c1-25(2)13-10-14-27(5)15-11-16-28(6)17-12-18-30(22-21-26(3)4)23-24-31-29(7)34(36)32-19-8-9-20-33(32)35(31)37/h8-9,19-20,23,25-28H,10-18,21-22,24H2,1-7H3/b30-23+
InChIKeyMYJCXQZBDHUNGQ-JJKYIXSRSA-N
XLogP10.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 510.57
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'}

Analyze 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione with MolForge

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Related Compounds

2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride
CID 158951690
2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
CID 163971025
4-hydroperoxy-4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-one
CID 102119810
2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-6,10,18,22,26,30-hexaenyl)naphthalene-1,4-dione
CID 74413400
2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione
CID 66728253
2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione
CID 144956247
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-(3,7,11,15-tetramethylhexadec-2-enyl)isoindole-1,3-dione
CID 175607133
2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione
CID 164756235
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione
CID 58059562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione (CID 159785526) is 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione is CC1=C(C/C=C(\CCCC(C)CCCC(C)CCCC(C)C)CCC(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione?
The InChIKey is MYJCXQZBDHUNGQ-JJKYIXSRSA-N. The full InChI is InChI=1S/C35H54O2/c1-25(2)13-10-14-27(5)15-11-16-28(6)17-12-18-30(22-21-26(3)4)23-24-31-29(7)34(36)32-19-8-9-20-33(32)35(31)37/h8-9,19-20,23,25-28H,10-18,21-22,24H2,1-7H3/b30-23+.
What are the key properties of 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione?
2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione has a molecular weight of 506.82 g/mol, XLogP of 10.57, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 159785526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).