(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid

C18H22O5 — CID 10925192

IUPAC(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc(C(=O)C2CC=CC[C@H]2C(=O)O)cc1OCC
InChIInChI=1S/C18H22O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-6,9-11,13-14H,3-4,7-8H2,1-2H3,(H,20,21)/t13?,14-/m1/s1
InChIKeyZIEHHMHQKCVKAW-ARLHGKGLSA-N
MW318.37 g/mol
LogP3.33
Rot. Bonds7

About (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 10925192) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID10925192
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc(C(=O)C2CC=CC[C@H]2C(=O)O)cc1OCC
InChIInChI=1S/C18H22O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-6,9-11,13-14H,3-4,7-8H2,1-2H3,(H,20,21)/t13?,14-/m1/s1
InChIKeyZIEHHMHQKCVKAW-ARLHGKGLSA-N
XLogP3.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918521
6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 146004367
bis(3,4-diethoxyphenyl)methanone
CID 135325793
(4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone
CID 116557438
(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94381179
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120674848
ethyl 3,4-diethoxybenzoate
CID 586407
2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181484
(3,4-diethoxyphenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 976266

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid (CID 10925192) is (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid is CCOc1ccc(C(=O)C2CC=CC[C@H]2C(=O)O)cc1OCC.
What is the InChIKey of (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZIEHHMHQKCVKAW-ARLHGKGLSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-6,9-11,13-14H,3-4,7-8H2,1-2H3,(H,20,21)/t13?,14-/m1/s1.
What are the key properties of (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 10925192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).