(1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid

C10H12O4 — CID 118723290

IUPAC(1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid
SMILESC[C@]1(C(=O)O)[C@@H]2C=C(C(=O)O)CC[C@@H]21
InChIInChI=1S/C10H12O4/c1-10(9(13)14)6-3-2-5(8(11)12)4-7(6)10/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14)/t6-,7+,10+/m0/s1
InChIKeyKAEHGURFOWYTCN-NYNCVSEMSA-N
MW196.20 g/mol
LogP1.13
Rot. Bonds2

About (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid

(1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid (PubChem CID 118723290) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid.

Molecular Properties

Compound Name(1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid
PubChem CID118723290
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid
SMILESC[C@]1(C(=O)O)[C@@H]2C=C(C(=O)O)CC[C@@H]21
InChIInChI=1S/C10H12O4/c1-10(9(13)14)6-3-2-5(8(11)12)4-7(6)10/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14)/t6-,7+,10+/m0/s1
InChIKeyKAEHGURFOWYTCN-NYNCVSEMSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid?
The IUPAC name of (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid (CID 118723290) is (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid.
What is the SMILES notation for (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid?
The canonical SMILES for (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid is C[C@]1(C(=O)O)[C@@H]2C=C(C(=O)O)CC[C@@H]21.
What is the InChIKey of (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid?
The InChIKey is KAEHGURFOWYTCN-NYNCVSEMSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(9(13)14)6-3-2-5(8(11)12)4-7(6)10/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14)/t6-,7+,10+/m0/s1.
What are the key properties of (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid?
(1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid is sourced from PubChem (CID 118723290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).