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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Related Compounds

2,4-Dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene
CID 11244547
2-Methoxy-5-(methoxymethyl)-2,5-cyclohexadiene
CID 21546448
i-Propyl-Oxin
CID 58503066
1,3-Dimethoxy-3-methylbenzene
CID 129707622
8-fluoro-5-methyl-3,5-dihydro-2H-chromene
CID 90092815
6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
6-Ethenyl-3-fluoro-1,5-dimethoxycyclohexa-1,3-diene
CID 91611900
1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene
CID 134389449
5-Fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene
CID 138484399
5-(Ethoxymethyl)-2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 164053272
(1Z,7Z,9Z,11Z)-3,16-dimethoxytricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene
CID 6536678
1,3-Diethoxy-2,5,5-trimethyl-1,3-cyclohexadiene
CID 12476498

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).