2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene

C14H24O3 — CID 143642358

IUPAC2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene
SMILESCCCCOC(OCC)C1=CCC(OC)C=C1
InChIInChI=1S/C14H24O3/c1-4-6-11-17-14(16-5-2)12-7-9-13(15-3)10-8-12/h7-9,13-14H,4-6,10-11H2,1-3H3
InChIKeyAXFFEZQPMRTAGH-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.07
Rot. Bonds8

About 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene

2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene (PubChem CID 143642358) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene
PubChem CID143642358
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene
SMILESCCCCOC(OCC)C1=CCC(OC)C=C1
InChIInChI=1S/C14H24O3/c1-4-6-11-17-14(16-5-2)12-7-9-13(15-3)10-8-12/h7-9,13-14H,4-6,10-11H2,1-3H3
InChIKeyAXFFEZQPMRTAGH-UHFFFAOYSA-N
XLogP3.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene (CID 143642358) is 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene is CCCCOC(OCC)C1=CCC(OC)C=C1.
What is the InChIKey of 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene?
The InChIKey is AXFFEZQPMRTAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-6-11-17-14(16-5-2)12-7-9-13(15-3)10-8-12/h7-9,13-14H,4-6,10-11H2,1-3H3.
What are the key properties of 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene?
2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene has a molecular weight of 240.34 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butoxy(ethoxy)methyl]-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 143642358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).