2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C18H27NO4 — CID 134204069

IUPAC2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(C)(C)C/C=C(\C)N(C)C)=C(C)C1=O
InChIInChI=1S/C18H27NO4/c1-11(19(5)6)9-10-18(3,4)13-12(2)14(20)16(22-7)17(23-8)15(13)21/h9H,10H2,1-8H3/b11-9+
InChIKeyXQRXWQWTXOHXSI-PKNBQFBNSA-N
MW321.42 g/mol
LogP2.84
Rot. Bonds6

About 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 134204069) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID134204069
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(C)(C)C/C=C(\C)N(C)C)=C(C)C1=O
InChIInChI=1S/C18H27NO4/c1-11(19(5)6)9-10-18(3,4)13-12(2)14(20)16(22-7)17(23-8)15(13)21/h9H,10H2,1-8H3/b11-9+
InChIKeyXQRXWQWTXOHXSI-PKNBQFBNSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 134204069) is 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C(C)(C)C/C=C(\C)N(C)C)=C(C)C1=O.
What is the InChIKey of 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XQRXWQWTXOHXSI-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H27NO4/c1-11(19(5)6)9-10-18(3,4)13-12(2)14(20)16(22-7)17(23-8)15(13)21/h9H,10H2,1-8H3/b11-9+.
What are the key properties of 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 321.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134204069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).