5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene

C21H36O2 — CID 139905552

IUPAC5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene
SMILESCCCCCCCCCCOC=CC1(C)C=CC(OCC)=CC1
InChIInChI=1S/C21H36O2/c1-4-6-7-8-9-10-11-12-18-22-19-17-21(3)15-13-20(14-16-21)23-5-2/h13-15,17,19H,4-12,16,18H2,1-3H3
InChIKeyFZAZAKRCYUPFNH-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.54
Rot. Bonds13

About 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene

5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene (PubChem CID 139905552) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene
PubChem CID139905552
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene
SMILESCCCCCCCCCCOC=CC1(C)C=CC(OCC)=CC1
InChIInChI=1S/C21H36O2/c1-4-6-7-8-9-10-11-12-18-22-19-17-21(3)15-13-20(14-16-21)23-5-2/h13-15,17,19H,4-12,16,18H2,1-3H3
InChIKeyFZAZAKRCYUPFNH-UHFFFAOYSA-N
XLogP6.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-5,5-dimethoxycyclohexa-1,3-diene
CID 174365510
2-heptoxycyclohexa-1,3-diene
CID 21485321
5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene
CID 141102231
1-prop-1-enoxydecane
CID 54116737
5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene
CID 150457207
1-[(E)-but-1-enoxy]heptane
CID 5366295
5-ethenyl-2-ethoxy-5-phenylmethoxycyclohexa-1,3-diene
CID 139881236
1-hexoxyocta-1,3-diene
CID 149151620
1-methyl-3-octoxycyclohex-3-ene-1-carbaldehyde
CID 142267503
(2E,6Z,10E)-6-(hexadecoxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
CID 150162727
ethane;4-octadecoxycyclohepta-2,4-dien-1-amine;propane;uranium
CID 142260235
1,2,3,3-tetramethyl-5-(pentadecoxymethylidene)cyclopentene
CID 166592218

Frequently Asked Questions

What is the IUPAC name of 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene (CID 139905552) is 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene is CCCCCCCCCCOC=CC1(C)C=CC(OCC)=CC1.
What is the InChIKey of 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene?
The InChIKey is FZAZAKRCYUPFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-4-6-7-8-9-10-11-12-18-22-19-17-21(3)15-13-20(14-16-21)23-5-2/h13-15,17,19H,4-12,16,18H2,1-3H3.
What are the key properties of 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene?
5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene has a molecular weight of 320.52 g/mol, XLogP of 6.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 139905552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).