2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid

C13H19IO2 — CID 70290556

IUPAC2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1(I)CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H19IO2/c1-8(10(15)16)13(14)7-9-5-6-12(13,4)11(9,2)3/h9H,1,5-7H2,2-4H3,(H,15,16)
InChIKeyUJLABOOOPPLQGL-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.65
Rot. Bonds2

About 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid

2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid (PubChem CID 70290556) has the molecular formula C13H19IO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
PubChem CID70290556
Molecular FormulaC13H19IO2
Molecular Weight334.20 g/mol
Exact Mass334.04
IUPAC Name2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1(I)CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H19IO2/c1-8(10(15)16)13(14)7-9-5-6-12(13,4)11(9,2)3/h9H,1,5-7H2,2-4H3,(H,15,16)
InChIKeyUJLABOOOPPLQGL-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid?
The IUPAC name of 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid (CID 70290556) is 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid is C=C(C(=O)O)C1(I)CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid?
The InChIKey is UJLABOOOPPLQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IO2/c1-8(10(15)16)13(14)7-9-5-6-12(13,4)11(9,2)3/h9H,1,5-7H2,2-4H3,(H,15,16).
What are the key properties of 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid?
2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid has a molecular weight of 334.20 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid is sourced from PubChem (CID 70290556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).