(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

C9H12O4 — CID 5325907

IUPAC(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyMYYLMIDEMAPSGH-RQJHMYQMSA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds2

About (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 5325907) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID5325907
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyMYYLMIDEMAPSGH-RQJHMYQMSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tetrahydrophthalic acid
CID 16823
4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 24124
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
3-Cyclohexene-1-carboxylic acid, methyl ester
CID 96926
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
2-(2-Octen-1-yl)butanedioic acid
CID 3080890
6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
2-Methylcyclohex-3-ene-1-carboxylic acid
CID 199676
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522
4-Cyclohexene-1,2-dicarboxylic acid, ester with 2,2-dimethyl-1,3-propanediol
CID 107083

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 5325907) is (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid is COC(=O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is MYYLMIDEMAPSGH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5325907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).