2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C20H24O5 — CID 142654790

IUPAC2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCOc1ccc(CC2=C(C)C(=O)C(OC)=C(OC)C2=O)cc1
InChIInChI=1S/C20H24O5/c1-5-6-11-25-15-9-7-14(8-10-15)12-16-13(2)17(21)19(23-3)20(24-4)18(16)22/h7-10H,5-6,11-12H2,1-4H3
InChIKeyRUUGNVDPOMOFND-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.38
Rot. Bonds8

About 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 142654790) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID142654790
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCOc1ccc(CC2=C(C)C(=O)C(OC)=C(OC)C2=O)cc1
InChIInChI=1S/C20H24O5/c1-5-6-11-25-15-9-7-14(8-10-15)12-16-13(2)17(21)19(23-3)20(24-4)18(16)22/h7-10H,5-6,11-12H2,1-4H3
InChIKeyRUUGNVDPOMOFND-UHFFFAOYSA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 66764734
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate
CID 14822010
5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83951954
5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 53417824
2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 143006766
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136
2-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]acetic acid;2,3-dimethoxy-5-methyl-6-[[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 158906697
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
1,4-dipentoxybenzene
CID 18314717
1-methoxy-4-tetradecoxybenzene
CID 91712423

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 142654790) is 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCCCOc1ccc(CC2=C(C)C(=O)C(OC)=C(OC)C2=O)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RUUGNVDPOMOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-6-11-25-15-9-7-14(8-10-15)12-16-13(2)17(21)19(23-3)20(24-4)18(16)22/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 344.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142654790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).