propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate

C12H18O2 — CID 172774130

IUPACpropyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate
SMILESCCCOC(=O)C1=CCC=CC1(C)C
InChIInChI=1S/C12H18O2/c1-4-9-14-11(13)10-7-5-6-8-12(10,2)3/h6-8H,4-5,9H2,1-3H3
InChIKeyNIVKOKHPDQLQRG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate

propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate (PubChem CID 172774130) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namepropyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate
PubChem CID172774130
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namepropyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate
SMILESCCCOC(=O)C1=CCC=CC1(C)C
InChIInChI=1S/C12H18O2/c1-4-9-14-11(13)10-7-5-6-8-12(10,2)3/h6-8H,4-5,9H2,1-3H3
InChIKeyNIVKOKHPDQLQRG-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate (CID 172774130) is propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate is CCCOC(=O)C1=CCC=CC1(C)C.
What is the InChIKey of propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate?
The InChIKey is NIVKOKHPDQLQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-9-14-11(13)10-7-5-6-8-12(10,2)3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate?
propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 172774130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).