propyl cyclohexa-1,3-diene-1-carboxylate

C10H14O2 — CID 91072995

IUPACpropyl cyclohexa-1,3-diene-1-carboxylate
SMILESCCCOC(=O)C1=CC=CCC1
InChIInChI=1S/C10H14O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-4,6H,2,5,7-8H2,1H3
InChIKeyPKVHHUWTRWYLRQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds3

About propyl cyclohexa-1,3-diene-1-carboxylate

propyl cyclohexa-1,3-diene-1-carboxylate (PubChem CID 91072995) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is propyl cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namepropyl cyclohexa-1,3-diene-1-carboxylate
PubChem CID91072995
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namepropyl cyclohexa-1,3-diene-1-carboxylate
SMILESCCCOC(=O)C1=CC=CCC1
InChIInChI=1S/C10H14O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-4,6H,2,5,7-8H2,1H3
InChIKeyPKVHHUWTRWYLRQ-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propyl cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of propyl cyclohexa-1,3-diene-1-carboxylate (CID 91072995) is propyl cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for propyl cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for propyl cyclohexa-1,3-diene-1-carboxylate is CCCOC(=O)C1=CC=CCC1.
What is the InChIKey of propyl cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is PKVHHUWTRWYLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of propyl cyclohexa-1,3-diene-1-carboxylate?
propyl cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 91072995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).