5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene

C20H36O2 — CID 150457207

IUPAC5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene
SMILESCCCCCCCOCC1=CCC(C)(COCCCC)C=C1
InChIInChI=1S/C20H36O2/c1-4-6-8-9-10-16-21-17-19-11-13-20(3,14-12-19)18-22-15-7-5-2/h11-13H,4-10,14-18H2,1-3H3
InChIKeyHPAOCVPEUMZHSV-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.68
Rot. Bonds13

About 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene

5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene (PubChem CID 150457207) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene
PubChem CID150457207
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene
SMILESCCCCCCCOCC1=CCC(C)(COCCCC)C=C1
InChIInChI=1S/C20H36O2/c1-4-6-8-9-10-16-21-17-19-11-13-20(3,14-12-19)18-22-15-7-5-2/h11-13H,4-10,14-18H2,1-3H3
InChIKeyHPAOCVPEUMZHSV-UHFFFAOYSA-N
XLogP5.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[4-[3-[[1-methyl-4-[3-(trifluoromethyl)diazirin-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]propoxymethyl]phenyl]-3-(trifluoromethyl)diazirine
CID 145052185
2-(heptoxymethyl)-2-methyloxirane
CID 23468444
1-decoxydocosane
CID 87077677
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180
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Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene (CID 150457207) is 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene is CCCCCCCOCC1=CCC(C)(COCCCC)C=C1.
What is the InChIKey of 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene?
The InChIKey is HPAOCVPEUMZHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-4-6-8-9-10-16-21-17-19-11-13-20(3,14-12-19)18-22-15-7-5-2/h11-13H,4-10,14-18H2,1-3H3.
What are the key properties of 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene?
5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene has a molecular weight of 308.51 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-2-(heptoxymethyl)-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 150457207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).