2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane

C13H18O4 — CID 129154794

IUPAC2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane
SMILESCOC1=CCC=CC=C1OCC1OCCCO1
InChIInChI=1S/C13H18O4/c1-14-11-6-3-2-4-7-12(11)17-10-13-15-8-5-9-16-13/h2,4,6-7,13H,3,5,8-10H2,1H3
InChIKeyLVPXAUWOIVWRKY-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.14
Rot. Bonds4

About 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane

2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane (PubChem CID 129154794) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane
PubChem CID129154794
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane
SMILESCOC1=CCC=CC=C1OCC1OCCCO1
InChIInChI=1S/C13H18O4/c1-14-11-6-3-2-4-7-12(11)17-10-13-15-8-5-9-16-13/h2,4,6-7,13H,3,5,8-10H2,1H3
InChIKeyLVPXAUWOIVWRKY-UHFFFAOYSA-N
XLogP2.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane?
The IUPAC name of 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane (CID 129154794) is 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane.
What is the SMILES notation for 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane?
The canonical SMILES for 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane is COC1=CCC=CC=C1OCC1OCCCO1.
What is the InChIKey of 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane?
The InChIKey is LVPXAUWOIVWRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-14-11-6-3-2-4-7-12(11)17-10-13-15-8-5-9-16-13/h2,4,6-7,13H,3,5,8-10H2,1H3.
What are the key properties of 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane?
2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane has a molecular weight of 238.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxycyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3-dioxane is sourced from PubChem (CID 129154794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).