cyclohexa-2,4-dien-1-yl propanoate

C9H12O2 — CID 19827271

IUPACcyclohexa-2,4-dien-1-yl propanoate
SMILESCCC(=O)OC1C=CC=CC1
InChIInChI=1S/C9H12O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3
InChIKeyXETRZSJYYCUCIF-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds2

About cyclohexa-2,4-dien-1-yl propanoate

cyclohexa-2,4-dien-1-yl propanoate (PubChem CID 19827271) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-yl propanoate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-yl propanoate
PubChem CID19827271
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namecyclohexa-2,4-dien-1-yl propanoate
SMILESCCC(=O)OC1C=CC=CC1
InChIInChI=1S/C9H12O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3
InChIKeyXETRZSJYYCUCIF-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-yl propanoate?
The IUPAC name of cyclohexa-2,4-dien-1-yl propanoate (CID 19827271) is cyclohexa-2,4-dien-1-yl propanoate.
What is the SMILES notation for cyclohexa-2,4-dien-1-yl propanoate?
The canonical SMILES for cyclohexa-2,4-dien-1-yl propanoate is CCC(=O)OC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-yl propanoate?
The InChIKey is XETRZSJYYCUCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3.
What are the key properties of cyclohexa-2,4-dien-1-yl propanoate?
cyclohexa-2,4-dien-1-yl propanoate has a molecular weight of 152.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-yl propanoate is sourced from PubChem (CID 19827271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).