(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H18O2 — CID 130934634

IUPAC(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-8(2)6-12(11(13)14)7-9-3-4-10(12)5-9/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/t9-,10+,12-/m1/s1
InChIKeyYMLZSIDLSRMFHH-JFGNBEQYSA-N
MW194.27 g/mol
LogP2.70
Rot. Bonds3

About (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 130934634) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID130934634
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-8(2)6-12(11(13)14)7-9-3-4-10(12)5-9/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/t9-,10+,12-/m1/s1
InChIKeyYMLZSIDLSRMFHH-JFGNBEQYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 117100339
2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22172317
[2-(3-methylbutanoyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl carbamate
CID 12893931
2-(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70179333
(1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98066262
2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 131725725
methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70591056
(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 21152858
(1R,2R,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6993758
(1S,5R)-3-(2-methylpropyl)bicyclo[3.1.0]hexane-3-carboxylic acid
CID 58720022
spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate
CID 91748585
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 130934634) is (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YMLZSIDLSRMFHH-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)6-12(11(13)14)7-9-3-4-10(12)5-9/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)/t9-,10+,12-/m1/s1.
What are the key properties of (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 194.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 130934634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).