6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid

C15H20O4 — CID 163109790

IUPAC6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid
SMILESCC1(C(=O)O)CC2C=C(C(=O)O)C3CCC3(C)C2C1
InChIInChI=1S/C15H20O4/c1-14(13(18)19)6-8-5-9(12(16)17)10-3-4-15(10,2)11(8)7-14/h5,8,10-11H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIPGWJKFNMYXJRY-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.54
Rot. Bonds2

About 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid

6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid (PubChem CID 163109790) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid.

Molecular Properties

Compound Name6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid
PubChem CID163109790
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid
SMILESCC1(C(=O)O)CC2C=C(C(=O)O)C3CCC3(C)C2C1
InChIInChI=1S/C15H20O4/c1-14(13(18)19)6-8-5-9(12(16)17)10-3-4-15(10,2)11(8)7-14/h5,8,10-11H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIPGWJKFNMYXJRY-UHFFFAOYSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid with MolForge

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Related Compounds

(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid
CID 163045819
1-methyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carboxylic acid
CID 148847183
3-fluoro-1-methylcyclohexane-1-carboxylic acid
CID 84764228
cis-(1S,3S)-3-hydroxy-1-methylcyclopentane-1-carboxylic acid
CID 66753163
(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid
CID 76763873
4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 165386299
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
trans-(1R,3S)-3-amino-1-methylcyclopentane-1-carboxylic acid
CID 66932920
trans-(1S,3R)-1,3,4,4-tetramethylcyclohexane-1-carboxylic acid
CID 826083
3-amino-1-methylcyclopentane-1-carboxylic acid
CID 67230266
3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
CID 59761129

Frequently Asked Questions

What is the IUPAC name of 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid?
The IUPAC name of 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid (CID 163109790) is 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid.
What is the SMILES notation for 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid?
The canonical SMILES for 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid is CC1(C(=O)O)CC2C=C(C(=O)O)C3CCC3(C)C2C1.
What is the InChIKey of 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid?
The InChIKey is IPGWJKFNMYXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(13(18)19)6-8-5-9(12(16)17)10-3-4-15(10,2)11(8)7-14/h5,8,10-11H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid?
6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid is sourced from PubChem (CID 163109790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).