benzyl 16-chloro-16-oxohexadecanoate

C23H35ClO3 — CID 131724893

IUPACbenzyl 16-chloro-16-oxohexadecanoate
SMILESO=C(Cl)CCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C23H35ClO3/c24-22(25)18-14-9-7-5-3-1-2-4-6-8-10-15-19-23(26)27-20-21-16-12-11-13-17-21/h11-13,16-17H,1-10,14-15,18-20H2
InChIKeyKHHYALPQSFNVET-UHFFFAOYSA-N
MW394.98 g/mol
LogP6.96
Rot. Bonds17

About benzyl 16-chloro-16-oxohexadecanoate

benzyl 16-chloro-16-oxohexadecanoate (PubChem CID 131724893) has the molecular formula C23H35ClO3 and a molecular weight of 394.98 g/mol. Its IUPAC name is benzyl 16-chloro-16-oxohexadecanoate.

Molecular Properties

Compound Namebenzyl 16-chloro-16-oxohexadecanoate
PubChem CID131724893
Molecular FormulaC23H35ClO3
Molecular Weight394.98 g/mol
Exact Mass394.23
IUPAC Namebenzyl 16-chloro-16-oxohexadecanoate
SMILESO=C(Cl)CCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C23H35ClO3/c24-22(25)18-14-9-7-5-3-1-2-4-6-8-10-15-19-23(26)27-20-21-16-12-11-13-17-21/h11-13,16-17H,1-10,14-15,18-20H2
InChIKeyKHHYALPQSFNVET-UHFFFAOYSA-N
XLogP6.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.98
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
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benzyl 12-oxotridecanoate
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benzyl 5-hydroxypentanoate
CID 19788674
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
benzyl 4-(2-chloro-2-oxoethoxy)butanoate
CID 156706204
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-aminooxypentanoate
CID 71521535
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CID 175539518

Frequently Asked Questions

What is the IUPAC name of benzyl 16-chloro-16-oxohexadecanoate?
The IUPAC name of benzyl 16-chloro-16-oxohexadecanoate (CID 131724893) is benzyl 16-chloro-16-oxohexadecanoate.
What is the SMILES notation for benzyl 16-chloro-16-oxohexadecanoate?
The canonical SMILES for benzyl 16-chloro-16-oxohexadecanoate is O=C(Cl)CCCCCCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 16-chloro-16-oxohexadecanoate?
The InChIKey is KHHYALPQSFNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClO3/c24-22(25)18-14-9-7-5-3-1-2-4-6-8-10-15-19-23(26)27-20-21-16-12-11-13-17-21/h11-13,16-17H,1-10,14-15,18-20H2.
What are the key properties of benzyl 16-chloro-16-oxohexadecanoate?
benzyl 16-chloro-16-oxohexadecanoate has a molecular weight of 394.98 g/mol, XLogP of 6.96, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 16-chloro-16-oxohexadecanoate is sourced from PubChem (CID 131724893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).