4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride

C13H13ClO3 — CID 58879296

IUPAC4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride
SMILESC=C(C)C(=O)CCOc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H13ClO3/c1-9(2)12(15)7-8-17-11-5-3-10(4-6-11)13(14)16/h3-6H,1,7-8H2,2H3
InChIKeyMDIDMNOWUYRFII-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.98
Rot. Bonds6

About 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride

4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride (PubChem CID 58879296) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride.

Molecular Properties

Compound Name4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride
PubChem CID58879296
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride
SMILESC=C(C)C(=O)CCOc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H13ClO3/c1-9(2)12(15)7-8-17-11-5-3-10(4-6-11)13(14)16/h3-6H,1,7-8H2,2H3
InChIKeyMDIDMNOWUYRFII-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl chloride
CID 141339492
5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one
CID 161274119
bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone
CID 121309000
3-(4-carbonochloridoylphenoxy)propyl 3-chloropropanoate
CID 59422894
4-[[ethenyl(dimethyl)silyl]methoxy]benzoyl chloride
CID 23455511
4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid
CID 67746583
1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate
CID 19025994
(4-carbonochloridoylphenyl) acetate
CID 2756254
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
[4-(4-carbonochloridoylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 139600993
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione
CID 158021403

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride?
The IUPAC name of 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride (CID 58879296) is 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride.
What is the SMILES notation for 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride?
The canonical SMILES for 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride is C=C(C)C(=O)CCOc1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride?
The InChIKey is MDIDMNOWUYRFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-9(2)12(15)7-8-17-11-5-3-10(4-6-11)13(14)16/h3-6H,1,7-8H2,2H3.
What are the key properties of 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride?
4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride has a molecular weight of 252.70 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride is sourced from PubChem (CID 58879296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).