2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

C27H46O3 — CID 166512070

IUPAC2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCC(C)(O)CC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C27H46O3/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-16-27(7,30)17-15-24-23(6)26(29)22(5)18-25(24)28/h18-21,30H,8-17H2,1-7H3/t20-,21-,27?/m1/s1
InChIKeyLMNVVXGMJNROJS-NLDIKOHWSA-N
MW418.66 g/mol
LogP6.98
Rot. Bonds14

About 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 166512070) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID166512070
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCC(C)(O)CC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C27H46O3/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-16-27(7,30)17-15-24-23(6)26(29)22(5)18-25(24)28/h18-21,30H,8-17H2,1-7H3/t20-,21-,27?/m1/s1
InChIKeyLMNVVXGMJNROJS-NLDIKOHWSA-N
XLogP6.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6R)-3-hydroxy-3,6,10-trimethylundecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 156675481
2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 53473540
2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 156727958
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
3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 14753697
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
2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 24751760
2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 143363576
3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 138983622
2-[(6R)-3-hydroxy-3,6,10-trimethylundecyl]-3,5-dimethylbenzene-1,4-diol;5-[(6R)-3-hydroxy-3,6,10-trimethylundecyl]-2,3-dimethylbenzene-1,4-diol;2-[(6R)-3-hydroxy-3,6,10-trimethylundecyl]-6-methylbenzene-1,4-diol;2-[(6R)-3-hydroxy-3,6,10-trimethylundecyl]-3,5,6-trimethylbenzene-1,4-diol
CID 162127438
2,5,8-trimethylnonan-5-ol
CID 58574498

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 166512070) is 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CCC(C)(O)CC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O.
What is the InChIKey of 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LMNVVXGMJNROJS-NLDIKOHWSA-N. The full InChI is InChI=1S/C27H46O3/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-16-27(7,30)17-15-24-23(6)26(29)22(5)18-25(24)28/h18-21,30H,8-17H2,1-7H3/t20-,21-,27?/m1/s1.
What are the key properties of 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 418.66 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 166512070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).