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

C30H52O3 — CID 162924782

IUPAC2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCO[C@@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(8,33-9)20-18-27-26(7)28(31)24(5)25(6)29(27)32/h21-23H,10-20H2,1-9H3/t22-,23+,30+/m1/s1
InChIKeyKQYNHPHEMFKRON-HFZPWKHCSA-N
MW460.74 g/mol
LogP8.42
Rot. Bonds16

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

2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 162924782) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID162924782
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCO[C@@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(8,33-9)20-18-27-26(7)28(31)24(5)25(6)29(27)32/h21-23H,10-20H2,1-9H3/t22-,23+,30+/m1/s1
InChIKeyKQYNHPHEMFKRON-HFZPWKHCSA-N
XLogP8.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.42
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 162924782) is 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CO[C@@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KQYNHPHEMFKRON-HFZPWKHCSA-N. The full InChI is InChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(8,33-9)20-18-27-26(7)28(31)24(5)25(6)29(27)32/h21-23H,10-20H2,1-9H3/t22-,23+,30+/m1/s1.
What are the key properties of 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 460.74 g/mol, XLogP of 8.42, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 162924782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).