(1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate

C11H16O2 — CID 21246039

IUPAC(1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate
SMILESCCC(=O)OC1(C)CC=CC=C1C
InChIInChI=1S/C11H16O2/c1-4-10(12)13-11(3)8-6-5-7-9(11)2/h5-7H,4,8H2,1-3H3
InChIKeyYGKXWUXDOUWEBZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds2

About (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate

(1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate (PubChem CID 21246039) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate.

Molecular Properties

Compound Name(1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate
PubChem CID21246039
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate
SMILESCCC(=O)OC1(C)CC=CC=C1C
InChIInChI=1S/C11H16O2/c1-4-10(12)13-11(3)8-6-5-7-9(11)2/h5-7H,4,8H2,1-3H3
InChIKeyYGKXWUXDOUWEBZ-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate?
The IUPAC name of (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate (CID 21246039) is (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate.
What is the SMILES notation for (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate?
The canonical SMILES for (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate is CCC(=O)OC1(C)CC=CC=C1C.
What is the InChIKey of (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate?
The InChIKey is YGKXWUXDOUWEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-10(12)13-11(3)8-6-5-7-9(11)2/h5-7H,4,8H2,1-3H3.
What are the key properties of (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate?
(1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate has a molecular weight of 180.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylcyclohexa-2,4-dien-1-yl) propanoate is sourced from PubChem (CID 21246039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).