2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C27H46O2 — CID 143363576

IUPAC2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)CCCCCCCCCCCC(C)C)=C(C)C1=O
InChIInChI=1S/C27H46O2/c1-20(2)16-14-12-10-8-7-9-11-13-15-17-21(3)18-19-25-24(6)26(28)22(4)23(5)27(25)29/h20-21H,7-19H2,1-6H3
InChIKeyCVSNPRUVDCHFMM-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.15
Rot. Bonds15

About 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 143363576) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID143363576
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)CCCCCCCCCCCC(C)C)=C(C)C1=O
InChIInChI=1S/C27H46O2/c1-20(2)16-14-12-10-8-7-9-11-13-15-17-21(3)18-19-25-24(6)26(28)22(4)23(5)27(25)29/h20-21H,7-19H2,1-6H3
InChIKeyCVSNPRUVDCHFMM-UHFFFAOYSA-N
XLogP8.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 177021536
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]benzene-1,4-diol;2,3,5-trimethyl-6-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione
CID 157055497
2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 54591644
2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67131572
N-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 174228123
2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 24751760
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-chloro-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylbenzene-1,4-diol;2-(3-chloro-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;methane
CID 158061998
2,10,16-trimethyloctacosane
CID 91748811
2,44-dimethyltripentacontane
CID 123367078
2,11,23-trimethylpentacosane
CID 123728262

Frequently Asked Questions

What is the IUPAC name of 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 143363576) is 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)CCCCCCCCCCCC(C)C)=C(C)C1=O.
What is the InChIKey of 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CVSNPRUVDCHFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-20(2)16-14-12-10-8-7-9-11-13-15-17-21(3)18-19-25-24(6)26(28)22(4)23(5)27(25)29/h20-21H,7-19H2,1-6H3.
What are the key properties of 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 402.66 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 143363576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).