4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one

C23H34O3 — CID 58803986

IUPAC4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2=CCC(=O)CC2)c(OC)c1
InChIInChI=1S/C23H34O3/c1-6-7-8-9-14-23(2,3)18-15-20(25-4)22(21(16-18)26-5)17-10-12-19(24)13-11-17/h10,15-16H,6-9,11-14H2,1-5H3
InChIKeyLOOZYPWYPUZCCT-UHFFFAOYSA-N
MW358.52 g/mol
LogP6.09
Rot. Bonds9

About 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one

4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one (PubChem CID 58803986) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
PubChem CID58803986
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2=CCC(=O)CC2)c(OC)c1
InChIInChI=1S/C23H34O3/c1-6-7-8-9-14-23(2,3)18-15-20(25-4)22(21(16-18)26-5)17-10-12-19(24)13-11-17/h10,15-16H,6-9,11-14H2,1-5H3
InChIKeyLOOZYPWYPUZCCT-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 67205252
1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158539541
1-methoxy-2-(2-methylundecan-2-yl)benzene
CID 56625929
9-methoxy-1,1-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydro-2H-dibenzofuran
CID 141162074
3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one
CID 70677959
[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
CID 66937738
5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one
CID 70678098
cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol
CID 66937893
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol
CID 159353150
4-dodecylcyclohex-3-en-1-one
CID 83262280

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one (CID 58803986) is 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one is CCCCCCC(C)(C)c1cc(OC)c(C2=CCC(=O)CC2)c(OC)c1.
What is the InChIKey of 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one?
The InChIKey is LOOZYPWYPUZCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-6-7-8-9-14-23(2,3)18-15-20(25-4)22(21(16-18)26-5)17-10-12-19(24)13-11-17/h10,15-16H,6-9,11-14H2,1-5H3.
What are the key properties of 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one?
4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one has a molecular weight of 358.52 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one is sourced from PubChem (CID 58803986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).