2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene

C14H22O2 — CID 70248546

IUPAC2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene
SMILESCOCCC/C=C/C1=CC(C)CC=C1OC
InChIInChI=1S/C14H22O2/c1-12-8-9-14(16-3)13(11-12)7-5-4-6-10-15-2/h5,7,9,11-12H,4,6,8,10H2,1-3H3/b7-5+
InChIKeyHJNJGIRTNWSQLR-FNORWQNLSA-N
MW222.33 g/mol
LogP3.47
Rot. Bonds6

About 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene

2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene (PubChem CID 70248546) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene
PubChem CID70248546
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene
SMILESCOCCC/C=C/C1=CC(C)CC=C1OC
InChIInChI=1S/C14H22O2/c1-12-8-9-14(16-3)13(11-12)7-5-4-6-10-15-2/h5,7,9,11-12H,4,6,8,10H2,1-3H3/b7-5+
InChIKeyHJNJGIRTNWSQLR-FNORWQNLSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.47
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 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene (CID 70248546) is 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene is COCCC/C=C/C1=CC(C)CC=C1OC.
What is the InChIKey of 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene?
The InChIKey is HJNJGIRTNWSQLR-FNORWQNLSA-N. The full InChI is InChI=1S/C14H22O2/c1-12-8-9-14(16-3)13(11-12)7-5-4-6-10-15-2/h5,7,9,11-12H,4,6,8,10H2,1-3H3/b7-5+.
What are the key properties of 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene?
2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene has a molecular weight of 222.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(E)-5-methoxypent-1-enyl]-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70248546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).