2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C29H50O3 — CID 15561185

IUPAC2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@](C)(O)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21?,22?,29-/m1/s1
InChIKeyLTVDFSLWFKLJDQ-UQIPPQJZSA-N
MW446.72 g/mol
LogP7.76
Rot. Bonds15

About 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15561185) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID15561185
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@](C)(O)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21?,22?,29-/m1/s1
InChIKeyLTVDFSLWFKLJDQ-UQIPPQJZSA-N
XLogP7.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.76
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

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
gamma-Tocopherylquinone
CID 58488759
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 49765076
Sarcophytonone
CID 44514015
2,5-Cyclohexadiene-1,4-dione, 2-(3-hydroxy-3,7-dimethyl-6-octenyl)-3,5,6-trimethyl-
CID 3055498
alpha-Tocopheronic acid
CID 67764516
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 15561185) is 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC[C@](C)(O)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O.
What is the InChIKey of 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LTVDFSLWFKLJDQ-UQIPPQJZSA-N. The full InChI is InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21?,22?,29-/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 446.72 g/mol, XLogP of 7.76, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15561185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).