benzyl 2-(2,6-dimethoxybenzoyl)hexanoate

C22H26O5 — CID 87923533

IUPACbenzyl 2-(2,6-dimethoxybenzoyl)hexanoate
SMILESCCCCC(C(=O)OCc1ccccc1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C22H26O5/c1-4-5-12-17(22(24)27-15-16-10-7-6-8-11-16)21(23)20-18(25-2)13-9-14-19(20)26-3/h6-11,13-14,17H,4-5,12,15H2,1-3H3
InChIKeyANRRSDQWMLKAIB-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.44
Rot. Bonds10

About benzyl 2-(2,6-dimethoxybenzoyl)hexanoate

benzyl 2-(2,6-dimethoxybenzoyl)hexanoate (PubChem CID 87923533) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is benzyl 2-(2,6-dimethoxybenzoyl)hexanoate.

Molecular Properties

Compound Namebenzyl 2-(2,6-dimethoxybenzoyl)hexanoate
PubChem CID87923533
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Namebenzyl 2-(2,6-dimethoxybenzoyl)hexanoate
SMILESCCCCC(C(=O)OCc1ccccc1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C22H26O5/c1-4-5-12-17(22(24)27-15-16-10-7-6-8-11-16)21(23)20-18(25-2)13-9-14-19(20)26-3/h6-11,13-14,17H,4-5,12,15H2,1-3H3
InChIKeyANRRSDQWMLKAIB-UHFFFAOYSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.44
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

benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
benzyl 2-butylhexanoate
CID 175287311
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate
CID 134268797
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl 2-decyldodecanoate
CID 129279401
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
benzyl 2-hydroxydecanoate
CID 139390218

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,6-dimethoxybenzoyl)hexanoate?
The IUPAC name of benzyl 2-(2,6-dimethoxybenzoyl)hexanoate (CID 87923533) is benzyl 2-(2,6-dimethoxybenzoyl)hexanoate.
What is the SMILES notation for benzyl 2-(2,6-dimethoxybenzoyl)hexanoate?
The canonical SMILES for benzyl 2-(2,6-dimethoxybenzoyl)hexanoate is CCCCC(C(=O)OCc1ccccc1)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of benzyl 2-(2,6-dimethoxybenzoyl)hexanoate?
The InChIKey is ANRRSDQWMLKAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-4-5-12-17(22(24)27-15-16-10-7-6-8-11-16)21(23)20-18(25-2)13-9-14-19(20)26-3/h6-11,13-14,17H,4-5,12,15H2,1-3H3.
What are the key properties of benzyl 2-(2,6-dimethoxybenzoyl)hexanoate?
benzyl 2-(2,6-dimethoxybenzoyl)hexanoate has a molecular weight of 370.45 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,6-dimethoxybenzoyl)hexanoate is sourced from PubChem (CID 87923533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).