(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate

C12H18O3 — CID 174374905

IUPAC(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate
SMILESCCC(=O)OC1CC(C)(C)C=CC1C=O
InChIInChI=1S/C12H18O3/c1-4-11(14)15-10-7-12(2,3)6-5-9(10)8-13/h5-6,8-10H,4,7H2,1-3H3
InChIKeyBGRDCNUARQWMQV-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds3

About (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate

(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate (PubChem CID 174374905) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate.

Molecular Properties

Compound Name(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate
PubChem CID174374905
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate
SMILESCCC(=O)OC1CC(C)(C)C=CC1C=O
InChIInChI=1S/C12H18O3/c1-4-11(14)15-10-7-12(2,3)6-5-9(10)8-13/h5-6,8-10H,4,7H2,1-3H3
InChIKeyBGRDCNUARQWMQV-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate?
The IUPAC name of (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate (CID 174374905) is (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate.
What is the SMILES notation for (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate?
The canonical SMILES for (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate is CCC(=O)OC1CC(C)(C)C=CC1C=O.
What is the InChIKey of (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate?
The InChIKey is BGRDCNUARQWMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-11(14)15-10-7-12(2,3)6-5-9(10)8-13/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate?
(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) propanoate is sourced from PubChem (CID 174374905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).