(1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid

C14H22O2 — CID 71697384

IUPAC(1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid
SMILESCC1=C[C@@](C)(C(=O)O)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C14H22O2/c1-9-7-14(4,12(15)16)6-5-11-10(9)8-13(11,2)3/h7,10-11H,5-6,8H2,1-4H3,(H,15,16)/t10-,11-,14+/m1/s1
InChIKeyCPNLOWDNEWLGBF-GYSYKLTISA-N
MW222.33 g/mol
LogP3.48
Rot. Bonds1

About (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid

(1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid (PubChem CID 71697384) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid
PubChem CID71697384
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid
SMILESCC1=C[C@@](C)(C(=O)O)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C14H22O2/c1-9-7-14(4,12(15)16)6-5-11-10(9)8-13(11,2)3/h7,10-11H,5-6,8H2,1-4H3,(H,15,16)/t10-,11-,14+/m1/s1
InChIKeyCPNLOWDNEWLGBF-GYSYKLTISA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.48
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

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(1R,4R,7Z,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodec-7-en-9-one
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6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one
CID 4033896
4,12,12-trimethyl-9-methylidenetricyclo[8.2.0.04,6]dodecan-5-one
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CID 121415673
(1R,4R,8S)-4,10,10-trimethyl-7-methylidenebicyclo[6.2.0]decane-4-carbaldehyde
CID 162391180
2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
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(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid?
The IUPAC name of (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid (CID 71697384) is (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid?
The canonical SMILES for (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid is CC1=C[C@@](C)(C(=O)O)CC[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid?
The InChIKey is CPNLOWDNEWLGBF-GYSYKLTISA-N. The full InChI is InChI=1S/C14H22O2/c1-9-7-14(4,12(15)16)6-5-11-10(9)8-13(11,2)3/h7,10-11H,5-6,8H2,1-4H3,(H,15,16)/t10-,11-,14+/m1/s1.
What are the key properties of (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid?
(1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid is sourced from PubChem (CID 71697384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).