(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid

C10H14O2 — CID 162818023

IUPAC(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid
SMILESCC1=CC[C@@H]2[C@H](C1)[C@]2(C)C(=O)O
InChIInChI=1S/C10H14O2/c1-6-3-4-7-8(5-6)10(7,2)9(11)12/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+,10-/m1/s1
InChIKeyIWWQJAJFNWJUSK-KHQFGBGNSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds1

About (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid

(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid (PubChem CID 162818023) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid
PubChem CID162818023
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid
SMILESCC1=CC[C@@H]2[C@H](C1)[C@]2(C)C(=O)O
InChIInChI=1S/C10H14O2/c1-6-3-4-7-8(5-6)10(7,2)9(11)12/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+,10-/m1/s1
InChIKeyIWWQJAJFNWJUSK-KHQFGBGNSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
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

carbonic acid;1,4,5-trimethylcyclohexene
CID 70461884
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
(3-methylcyclopent-3-en-1-yl)carbamic acid
CID 68919418
1-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 58114065
(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 71367079
4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one
CID 159762121
(1R,6R)-3-methyl-6-trimethylsilylcyclohex-3-ene-1-carboxylic acid
CID 134980436
tert-butyl-(3-methylcyclopent-3-en-1-yl)carbamic acid
CID 66962003
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
CID 11528517
acetic acid;(1S,5R,6R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 71366452
acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 53446902

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid?
The IUPAC name of (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid (CID 162818023) is (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid.
What is the SMILES notation for (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid?
The canonical SMILES for (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid is CC1=CC[C@@H]2[C@H](C1)[C@]2(C)C(=O)O.
What is the InChIKey of (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid?
The InChIKey is IWWQJAJFNWJUSK-KHQFGBGNSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-7-8(5-6)10(7,2)9(11)12/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+,10-/m1/s1.
What are the key properties of (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid?
(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid is sourced from PubChem (CID 162818023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).