propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate

C22H34O5 — CID 22183569

IUPACpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate
SMILESCCCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C22H34O5/c1-8-12-27-21(24)16(13-15(2)14-22(3,4)5)20(23)19-17(25-6)10-9-11-18(19)26-7/h9-11,15-16H,8,12-14H2,1-7H3
InChIKeyYOVDOJDBOPWWED-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.92
Rot. Bonds10

About propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate

propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate (PubChem CID 22183569) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate.

Molecular Properties

Compound Namepropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate
PubChem CID22183569
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namepropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate
SMILESCCCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C22H34O5/c1-8-12-27-21(24)16(13-15(2)14-22(3,4)5)20(23)19-17(25-6)10-9-11-18(19)26-7/h9-11,15-16H,8,12-14H2,1-7H3
InChIKeyYOVDOJDBOPWWED-UHFFFAOYSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.92
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-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium
CID 160617997
ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
CID 22183690
butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
CID 162162036
[(2,6-dimethoxybenzoyl)-[(2S)-2,4,4-trimethylpentyl]phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 26967458
(2,6-dimethoxybenzoyl) 2,6-dimethoxybenzoate;2,4,4-trimethylpentylphosphane
CID 146450949
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
propyl 2-fluoro-6-methoxybenzoate
CID 65433073
[(2-methoxy-6-methylbenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2-methoxy-6-methylphenyl)methanone
CID 164973475
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
benzyl 2-(2,6-dimethoxybenzoyl)hexanoate
CID 87923533
1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708233

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate?
The IUPAC name of propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate (CID 22183569) is propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate.
What is the SMILES notation for propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate?
The canonical SMILES for propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate is CCCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate?
The InChIKey is YOVDOJDBOPWWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-8-12-27-21(24)16(13-15(2)14-22(3,4)5)20(23)19-17(25-6)10-9-11-18(19)26-7/h9-11,15-16H,8,12-14H2,1-7H3.
What are the key properties of propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate?
propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate has a molecular weight of 378.51 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate is sourced from PubChem (CID 22183569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).