2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene

C10H16O2 — CID 70338625

IUPAC2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene
SMILESCOC(C)(OC)C1=CCCC=C1
InChIInChI=1S/C10H16O2/c1-10(11-2,12-3)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3
InChIKeyICWOWBQHVYPDOH-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.27
Rot. Bonds3

About 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene

2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene (PubChem CID 70338625) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene
PubChem CID70338625
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene
SMILESCOC(C)(OC)C1=CCCC=C1
InChIInChI=1S/C10H16O2/c1-10(11-2,12-3)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3
InChIKeyICWOWBQHVYPDOH-UHFFFAOYSA-N
XLogP2.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene (CID 70338625) is 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene is COC(C)(OC)C1=CCCC=C1.
What is the InChIKey of 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene?
The InChIKey is ICWOWBQHVYPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(11-2,12-3)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene?
2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene has a molecular weight of 168.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethoxyethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70338625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).