2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid

C12H18O2 — CID 70244478

IUPAC2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(C)CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H18O2/c1-8(11(13)14)6-12(2)7-9-3-4-10(12)5-9/h9-10H,1,3-7H2,2H3,(H,13,14)
InChIKeyGVWCDIIYWZUJPK-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds3

About 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid

2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid (PubChem CID 70244478) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid
PubChem CID70244478
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(C)CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H18O2/c1-8(11(13)14)6-12(2)7-9-3-4-10(12)5-9/h9-10H,1,3-7H2,2H3,(H,13,14)
InChIKeyGVWCDIIYWZUJPK-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Zizanoic acid
CID 21764437
3,3-Dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxylic acid
CID 139125
7,7-Dimethyl-8-methylideneoctahydro-1h-3a,6-methanoazulene-3-carboxylic acid
CID 85973
(1S,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
CID 12304857
7,7-Dimethyl-3-methylidene-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 44396037
(1R,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
CID 73603943
(1S,2R,6R,7S)-6,7-dimethyl-10-methylidenetricyclo[5.3.1.02,6]undecane-2-carboxylic acid
CID 14632894
(1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
CID 155788461
2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane-1-carboxylic acid
CID 3637451
4-(2-Bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid
CID 54466600
2-[[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87126405
2-[[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87126504

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid (CID 70244478) is 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid is C=C(CC1(C)CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid?
The InChIKey is GVWCDIIYWZUJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(11(13)14)6-12(2)7-9-3-4-10(12)5-9/h9-10H,1,3-7H2,2H3,(H,13,14).
What are the key properties of 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid?
2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 70244478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).