2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione

C29H48O4 — CID 6436802

IUPAC2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C29H48O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h18,20-22H,9-17,19H2,1-8H3/b23-18+/t21-,22-/m1/s1
InChIKeyKMBWCXAUPFWDKK-MRIFWDATSA-N
MW460.70 g/mol
LogP7.73
Rot. Bonds16

About 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 6436802) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID6436802
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C29H48O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h18,20-22H,9-17,19H2,1-8H3/b23-18+/t21-,22-/m1/s1
InChIKeyKMBWCXAUPFWDKK-MRIFWDATSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 6436802) is 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KMBWCXAUPFWDKK-MRIFWDATSA-N. The full InChI is InChI=1S/C29H48O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h18,20-22H,9-17,19H2,1-8H3/b23-18+/t21-,22-/m1/s1.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 460.70 g/mol, XLogP of 7.73, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6436802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).