2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid

C16H18O5 — CID 146004393

IUPAC2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)C2=C(C(=O)O)CCCC2)c1
InChIInChI=1S/C16H18O5/c1-20-11-7-10(8-12(9-11)21-2)15(17)13-5-3-4-6-14(13)16(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyHBUVLDJHOKTFCU-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.84
Rot. Bonds5

About 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid

2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid (PubChem CID 146004393) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid
PubChem CID146004393
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)C2=C(C(=O)O)CCCC2)c1
InChIInChI=1S/C16H18O5/c1-20-11-7-10(8-12(9-11)21-2)15(17)13-5-3-4-6-14(13)16(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyHBUVLDJHOKTFCU-UHFFFAOYSA-N
XLogP2.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-aminocyclopenten-1-yl)-(3,5-dimethoxyphenyl)methanone
CID 71069764
2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid
CID 146004410
(2,6-dichlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 112694085
(2-chlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 24723148
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentene-1-carbonyl]amino]methyl]benzoic acid
CID 118562079
(3,5-dimethoxyphenyl)-(4-iodophenyl)methanone
CID 24723154
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
(3,5-dimethoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152981
[1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone
CID 116602135
(3,5-dimethoxyphenyl)-(4-methoxy-2-methylphenyl)methanone
CID 114965510
3,5-dimethoxybenzoyl fluoride
CID 102051744

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid (CID 146004393) is 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid is COc1cc(OC)cc(C(=O)C2=C(C(=O)O)CCCC2)c1.
What is the InChIKey of 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid?
The InChIKey is HBUVLDJHOKTFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-20-11-7-10(8-12(9-11)21-2)15(17)13-5-3-4-6-14(13)16(18)19/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid?
2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 146004393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).