propan-2-yl 4-(5-chloropentanoyloxy)benzoate

C15H19ClO4 — CID 69126414

IUPACpropan-2-yl 4-(5-chloropentanoyloxy)benzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)CCCCCl)cc1
InChIInChI=1S/C15H19ClO4/c1-11(2)19-15(18)12-6-8-13(9-7-12)20-14(17)5-3-4-10-16/h6-9,11H,3-5,10H2,1-2H3
InChIKeyXRJCXQVSAMZHKQ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.57
Rot. Bonds7

About propan-2-yl 4-(5-chloropentanoyloxy)benzoate

propan-2-yl 4-(5-chloropentanoyloxy)benzoate (PubChem CID 69126414) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is propan-2-yl 4-(5-chloropentanoyloxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-chloropentanoyloxy)benzoate
PubChem CID69126414
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Namepropan-2-yl 4-(5-chloropentanoyloxy)benzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)CCCCCl)cc1
InChIInChI=1S/C15H19ClO4/c1-11(2)19-15(18)12-6-8-13(9-7-12)20-14(17)5-3-4-10-16/h6-9,11H,3-5,10H2,1-2H3
InChIKeyXRJCXQVSAMZHKQ-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293
propan-2-yl 4-pentanoyloxybenzoate
CID 91478566
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate
CID 102078608
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-chloropentanoyloxy)benzoate?
The IUPAC name of propan-2-yl 4-(5-chloropentanoyloxy)benzoate (CID 69126414) is propan-2-yl 4-(5-chloropentanoyloxy)benzoate.
What is the SMILES notation for propan-2-yl 4-(5-chloropentanoyloxy)benzoate?
The canonical SMILES for propan-2-yl 4-(5-chloropentanoyloxy)benzoate is CC(C)OC(=O)c1ccc(OC(=O)CCCCCl)cc1.
What is the InChIKey of propan-2-yl 4-(5-chloropentanoyloxy)benzoate?
The InChIKey is XRJCXQVSAMZHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-11(2)19-15(18)12-6-8-13(9-7-12)20-14(17)5-3-4-10-16/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of propan-2-yl 4-(5-chloropentanoyloxy)benzoate?
propan-2-yl 4-(5-chloropentanoyloxy)benzoate has a molecular weight of 298.77 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-chloropentanoyloxy)benzoate is sourced from PubChem (CID 69126414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).