1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one

C20H34O2 — CID 154197003

IUPAC1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)C1C(C)=CCC=C1CCOC
InChIInChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-14-19(21)20-17(2)12-11-13-18(20)15-16-22-3/h12-13,20H,4-11,14-16H2,1-3H3
InChIKeyUPWQIIBZCWYYBV-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.63
Rot. Bonds12

About 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one

1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one (PubChem CID 154197003) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one
PubChem CID154197003
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)C1C(C)=CCC=C1CCOC
InChIInChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-14-19(21)20-17(2)12-11-13-18(20)15-16-22-3/h12-13,20H,4-11,14-16H2,1-3H3
InChIKeyUPWQIIBZCWYYBV-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
CID 67370303
1-[2-(2-methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]hexan-1-one
CID 67368362
2-methoxyethyl octanoate
CID 14009347
1-methoxytridecan-3-one
CID 62620260
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione
CID 150468716
1-methoxynonan-4-one
CID 65091900
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938252
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
1-methoxy-3-sulfinylhenicosane
CID 169047370

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one?
The IUPAC name of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one (CID 154197003) is 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one?
The canonical SMILES for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one is CCCCCCCCCC(=O)C1C(C)=CCC=C1CCOC.
What is the InChIKey of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one?
The InChIKey is UPWQIIBZCWYYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-14-19(21)20-17(2)12-11-13-18(20)15-16-22-3/h12-13,20H,4-11,14-16H2,1-3H3.
What are the key properties of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one?
1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one has a molecular weight of 306.49 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one is sourced from PubChem (CID 154197003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).