1-ethyl-4-methoxycyclohexa-1,4-diene

C9H14O — CID 14111023

IUPAC1-ethyl-4-methoxycyclohexa-1,4-diene
SMILESCCC1=CCC(OC)=CC1
InChIInChI=1S/C9H14O/c1-3-8-4-6-9(10-2)7-5-8/h4,7H,3,5-6H2,1-2H3
InChIKeyPDSVDIFOENFADO-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.65
Rot. Bonds2

About 1-ethyl-4-methoxycyclohexa-1,4-diene

1-ethyl-4-methoxycyclohexa-1,4-diene (PubChem CID 14111023) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-ethyl-4-methoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1-ethyl-4-methoxycyclohexa-1,4-diene
PubChem CID14111023
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-ethyl-4-methoxycyclohexa-1,4-diene
SMILESCCC1=CCC(OC)=CC1
InChIInChI=1S/C9H14O/c1-3-8-4-6-9(10-2)7-5-8/h4,7H,3,5-6H2,1-2H3
InChIKeyPDSVDIFOENFADO-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 101790812
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CID 10986221
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CID 12239936
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CID 12614030
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CID 13087975
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CID 13919449
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CID 14842106
CID 14842106

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methoxycyclohexa-1,4-diene?
The IUPAC name of 1-ethyl-4-methoxycyclohexa-1,4-diene (CID 14111023) is 1-ethyl-4-methoxycyclohexa-1,4-diene.
What is the SMILES notation for 1-ethyl-4-methoxycyclohexa-1,4-diene?
The canonical SMILES for 1-ethyl-4-methoxycyclohexa-1,4-diene is CCC1=CCC(OC)=CC1.
What is the InChIKey of 1-ethyl-4-methoxycyclohexa-1,4-diene?
The InChIKey is PDSVDIFOENFADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-3-8-4-6-9(10-2)7-5-8/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 1-ethyl-4-methoxycyclohexa-1,4-diene?
1-ethyl-4-methoxycyclohexa-1,4-diene has a molecular weight of 138.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methoxycyclohexa-1,4-diene is sourced from PubChem (CID 14111023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).