[4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate

C15H17ClO5 — CID 139521366

IUPAC[4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate
SMILESCC(C)(CCOC(=O)c1ccccc1C=O)C(=O)OCCl
InChIInChI=1S/C15H17ClO5/c1-15(2,14(19)21-10-16)7-8-20-13(18)12-6-4-3-5-11(12)9-17/h3-6,9H,7-8,10H2,1-2H3
InChIKeyRTUCQEIRRALXJB-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.81
Rot. Bonds7

About [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate

[4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate (PubChem CID 139521366) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate.

Molecular Properties

Compound Name[4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate
PubChem CID139521366
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Name[4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate
SMILESCC(C)(CCOC(=O)c1ccccc1C=O)C(=O)OCCl
InChIInChI=1S/C15H17ClO5/c1-15(2,14(19)21-10-16)7-8-20-13(18)12-6-4-3-5-11(12)9-17/h3-6,9H,7-8,10H2,1-2H3
InChIKeyRTUCQEIRRALXJB-UHFFFAOYSA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 2-formylbenzoate
CID 10587030
bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
CID 131983572
[(Z)-6-trimethylsilylhex-3-en-5-ynyl] 2-formylbenzoate
CID 101159321
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
methyl 3-(2-formylphenyl)-2,2-dimethyl-3-oxopropanoate
CID 10014249
propyl 2-(methyliminomethyl)benzoate
CID 145402515
2-formylbenzoic acid;methoxymethane
CID 90858085
(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
CID 59482865
(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
CID 16680405
ethyl 2-(2,2-difluoroethenyl)benzoate
CID 121364500

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate?
The IUPAC name of [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate (CID 139521366) is [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate.
What is the SMILES notation for [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate?
The canonical SMILES for [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate is CC(C)(CCOC(=O)c1ccccc1C=O)C(=O)OCCl.
What is the InChIKey of [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate?
The InChIKey is RTUCQEIRRALXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-15(2,14(19)21-10-16)7-8-20-13(18)12-6-4-3-5-11(12)9-17/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate?
[4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate has a molecular weight of 312.75 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethoxy)-3,3-dimethyl-4-oxobutyl] 2-formylbenzoate is sourced from PubChem (CID 139521366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).