2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one

C17H22O5 — CID 154083856

IUPAC2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one
SMILESCOc1cc(C(=O)C2CCCCCC2=O)cc(OC)c1OC
InChIInChI=1S/C17H22O5/c1-20-14-9-11(10-15(21-2)17(14)22-3)16(19)12-7-5-4-6-8-13(12)18/h9-10,12H,4-8H2,1-3H3
InChIKeyURJCLTJWGBGZCE-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.04
Rot. Bonds5

About 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one

2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one (PubChem CID 154083856) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one
PubChem CID154083856
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one
SMILESCOc1cc(C(=O)C2CCCCCC2=O)cc(OC)c1OC
InChIInChI=1S/C17H22O5/c1-20-14-9-11(10-15(21-2)17(14)22-3)16(19)12-7-5-4-6-8-13(12)18/h9-10,12H,4-8H2,1-3H3
InChIKeyURJCLTJWGBGZCE-UHFFFAOYSA-N
XLogP3.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
2-benzoylcyclotridecan-1-one
CID 101422484
2-(2-methoxypropanoyl)cycloheptan-1-one
CID 165483764
N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide
CID 17333830
5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101493
2-[cyclohexyl(methyl)amino]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2452744
1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea
CID 1358989
N'-(cyclohexylidenemethyl)-3,4,5-trimethoxybenzohydrazide
CID 2164338
2-(pyridine-4-carbonyl)cyclohexan-1-one
CID 10560075
N-cyclopentyl-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108984057
(3S)-2-oxo-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]piperidine-3-carboxamide
CID 7438743

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one?
The IUPAC name of 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one (CID 154083856) is 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one.
What is the SMILES notation for 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one?
The canonical SMILES for 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one is COc1cc(C(=O)C2CCCCCC2=O)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one?
The InChIKey is URJCLTJWGBGZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-20-14-9-11(10-15(21-2)17(14)22-3)16(19)12-7-5-4-6-8-13(12)18/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one?
2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one has a molecular weight of 306.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one is sourced from PubChem (CID 154083856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).