2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C29H50O3 — CID 3086552

IUPAC2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C29H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(5,32)22-20-26-25(4)27(30)23(2)24(3)28(26)31/h32H,6-22H2,1-5H3
InChIKeyMMRJMBZSARWOAY-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.19
Rot. Bonds18

About 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 3086552) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID3086552
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C29H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(5,32)22-20-26-25(4)27(30)23(2)24(3)28(26)31/h32H,6-22H2,1-5H3
InChIKeyMMRJMBZSARWOAY-UHFFFAOYSA-N
XLogP8.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Tocopherol quinone
CID 2734086
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 24205
Vatiquinone
CID 46184405
2-Hydroxy-3-isopropyl-6-methylcyclohex-2-enone
CID 108261
gamma-Tocopheryl quinone
CID 10320624
beta-Tocopheryl quinone
CID 12444428
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 49765076
1-Hydroxyethylidene)-5,5-dimethyl-1,3-cyclohexanedione
CID 566977
gamma-Tocopherylquinone
CID 58488759
2,4,4-Trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one
CID 9799188
Sarcophytonone
CID 44514015
2,5-Cyclohexadiene-1,4-dione, 2-(3-hydroxy-3,7-dimethyl-6-octenyl)-3,5,6-trimethyl-
CID 3055498

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 3086552) is 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MMRJMBZSARWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(5,32)22-20-26-25(4)27(30)23(2)24(3)28(26)31/h32H,6-22H2,1-5H3.
What are the key properties of 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 446.72 g/mol, XLogP of 8.19, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3086552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).