2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid

C13H20O3 — CID 129313355

IUPAC2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid
SMILESC=C(C)COC1CC2CCC1C2CC(=O)O
InChIInChI=1S/C13H20O3/c1-8(2)7-16-12-5-9-3-4-10(12)11(9)6-13(14)15/h9-12H,1,3-7H2,2H3,(H,14,15)
InChIKeyCWFCKRDIZCZBKW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid

2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 129313355) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID129313355
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid
SMILESC=C(C)COC1CC2CCC1C2CC(=O)O
InChIInChI=1S/C13H20O3/c1-8(2)7-16-12-5-9-3-4-10(12)11(9)6-13(14)15/h9-12H,1,3-7H2,2H3,(H,14,15)
InChIKeyCWFCKRDIZCZBKW-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid
CID 170596753
2-(3-methyl-8-bicyclo[3.2.1]octanyl)acetic acid
CID 115016227
2-(7-methyl-2-tricyclo[4.2.1.03,8]nonanyl)acetic acid
CID 167169071
(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18634641
2-(3,3-dimethyl-8-bicyclo[3.2.1]octanyl)acetic acid
CID 115020768
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
6-ethyl-3-methyl-4-(2-methylprop-2-enoxy)cyclohexene
CID 176618613
2-(4-chloro-2-methylcyclohexyl)oxyacetic acid
CID 5259821
2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)acetic acid
CID 54375426
(2-formyloxy-7-bicyclo[2.2.1]heptanyl)methyl formate
CID 13173577
2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid
CID 98164914
bis(2-methylprop-2-enyl) bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 139939081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid (CID 129313355) is 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid is C=C(C)COC1CC2CCC1C2CC(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is CWFCKRDIZCZBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(2)7-16-12-5-9-3-4-10(12)11(9)6-13(14)15/h9-12H,1,3-7H2,2H3,(H,14,15).
What are the key properties of 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid?
2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 224.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 129313355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).