1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene

C21H30O2 — CID 144971657

IUPAC1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESCCCCCCCOc1ccc(C2C=CC(COC)=CC2)cc1
InChIInChI=1S/C21H30O2/c1-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-22-2/h8-10,12-15,19H,3-7,11,16-17H2,1-2H3
InChIKeyWKAPMFLAZVBLII-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.65
Rot. Bonds10

About 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene

1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene (PubChem CID 144971657) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene
PubChem CID144971657
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESCCCCCCCOc1ccc(C2C=CC(COC)=CC2)cc1
InChIInChI=1S/C21H30O2/c1-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-22-2/h8-10,12-15,19H,3-7,11,16-17H2,1-2H3
InChIKeyWKAPMFLAZVBLII-UHFFFAOYSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.65
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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Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene?
The IUPAC name of 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene (CID 144971657) is 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene.
What is the SMILES notation for 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene?
The canonical SMILES for 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene is CCCCCCCOc1ccc(C2C=CC(COC)=CC2)cc1.
What is the InChIKey of 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene?
The InChIKey is WKAPMFLAZVBLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-22-2/h8-10,12-15,19H,3-7,11,16-17H2,1-2H3.
What are the key properties of 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene?
1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene has a molecular weight of 314.47 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene is sourced from PubChem (CID 144971657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).