2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione

C29H50O2 — CID 46184404

IUPAC2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-26(8)28(30)24(6)25(7)29(27)31/h20-23H,9-19H2,1-8H3/t21-,22-,23-/m0/s1
InChIKeyPXMRUFUVYOGJJN-VABKMULXSA-N
MW430.72 g/mol
LogP8.65
Rot. Bonds15

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

2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 46184404) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID46184404
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-26(8)28(30)24(6)25(7)29(27)31/h20-23H,9-19H2,1-8H3/t21-,22-,23-/m0/s1
InChIKeyPXMRUFUVYOGJJN-VABKMULXSA-N
XLogP8.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione (CID 46184404) is 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PXMRUFUVYOGJJN-VABKMULXSA-N. The full InChI is InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-26(8)28(30)24(6)25(7)29(27)31/h20-23H,9-19H2,1-8H3/t21-,22-,23-/m0/s1.
What are the key properties of 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 430.72 g/mol, XLogP of 8.65, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 46184404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).