(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate

C12H16O2 — CID 22754170

IUPAC(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate
SMILESCCC(=O)OCC1=C(C)C2C=CC1C2
InChIInChI=1S/C12H16O2/c1-3-12(13)14-7-11-8(2)9-4-5-10(11)6-9/h4-5,9-10H,3,6-7H2,1-2H3
InChIKeyZKTZNTPNVDPCLD-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds3

About (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate

(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate (PubChem CID 22754170) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate.

Molecular Properties

Compound Name(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate
PubChem CID22754170
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate
SMILESCCC(=O)OCC1=C(C)C2C=CC1C2
InChIInChI=1S/C12H16O2/c1-3-12(13)14-7-11-8(2)9-4-5-10(11)6-9/h4-5,9-10H,3,6-7H2,1-2H3
InChIKeyZKTZNTPNVDPCLD-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.46
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 (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate?
The IUPAC name of (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate (CID 22754170) is (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate.
What is the SMILES notation for (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate?
The canonical SMILES for (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate is CCC(=O)OCC1=C(C)C2C=CC1C2.
What is the InChIKey of (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate?
The InChIKey is ZKTZNTPNVDPCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-12(13)14-7-11-8(2)9-4-5-10(11)6-9/h4-5,9-10H,3,6-7H2,1-2H3.
What are the key properties of (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate?
(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate has a molecular weight of 192.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate is sourced from PubChem (CID 22754170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).