3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene

C12H18O — CID 121419445

IUPAC3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene
SMILESC=CCC1C=C(OCC)C(C)=CC1
InChIInChI=1S/C12H18O/c1-4-6-11-8-7-10(3)12(9-11)13-5-2/h4,7,9,11H,1,5-6,8H2,2-3H3
InChIKeyHITLLTHIUBMPQW-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.45
Rot. Bonds4

About 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene

3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene (PubChem CID 121419445) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene
PubChem CID121419445
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene
SMILESC=CCC1C=C(OCC)C(C)=CC1
InChIInChI=1S/C12H18O/c1-4-6-11-8-7-10(3)12(9-11)13-5-2/h4,7,9,11H,1,5-6,8H2,2-3H3
InChIKeyHITLLTHIUBMPQW-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene?
The IUPAC name of 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene (CID 121419445) is 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene.
What is the SMILES notation for 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene?
The canonical SMILES for 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene is C=CCC1C=C(OCC)C(C)=CC1.
What is the InChIKey of 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene?
The InChIKey is HITLLTHIUBMPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-6-11-8-7-10(3)12(9-11)13-5-2/h4,7,9,11H,1,5-6,8H2,2-3H3.
What are the key properties of 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene?
3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene has a molecular weight of 178.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-5-prop-2-enylcyclohexa-1,3-diene is sourced from PubChem (CID 121419445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).