(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid

C12H16O3 — CID 102597110

IUPAC(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid
SMILESCC(C)=CC[C@@]1(C(=O)O)C=CCCC1=O
InChIInChI=1S/C12H16O3/c1-9(2)6-8-12(11(14)15)7-4-3-5-10(12)13/h4,6-7H,3,5,8H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyZBOQVLDSFMUXMX-LBPRGKRZSA-N
MW208.26 g/mol
LogP2.33
Rot. Bonds3

About (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid

(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid (PubChem CID 102597110) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid
PubChem CID102597110
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid
SMILESCC(C)=CC[C@@]1(C(=O)O)C=CCCC1=O
InChIInChI=1S/C12H16O3/c1-9(2)6-8-12(11(14)15)7-4-3-5-10(12)13/h4,6-7H,3,5,8H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyZBOQVLDSFMUXMX-LBPRGKRZSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
CID 75090490
4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 79428838
5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 154396725
(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 174188241
(1R,5S)-3-formyl-5-hydroxy-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
CID 24858892
(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
CID 154790726
(4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one
CID 162697130
7a-methyl-1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 46909958
5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 24749109
1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
CID 23138091
1,4-dimethyl-5-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
CID 23138081
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid (CID 102597110) is (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid is CC(C)=CC[C@@]1(C(=O)O)C=CCCC1=O.
What is the InChIKey of (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid?
The InChIKey is ZBOQVLDSFMUXMX-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(2)6-8-12(11(14)15)7-4-3-5-10(12)13/h4,6-7H,3,5,8H2,1-2H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid?
(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 102597110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).