carbonochloridic acid;phenyl butanoate

C11H13ClO4 — CID 174739979

IUPACcarbonochloridic acid;phenyl butanoate
SMILESCCCC(=O)Oc1ccccc1.O=C(O)Cl
InChIInChI=1S/C10H12O2.CHClO2/c1-2-6-10(11)12-9-7-4-3-5-8-9;2-1(3)4/h3-5,7-8H,2,6H2,1H3;(H,3,4)
InChIKeyBGWUTPARMUYQTJ-UHFFFAOYSA-N
MW244.67 g/mol
LogP3.30
Rot. Bonds3

About carbonochloridic acid;phenyl butanoate

carbonochloridic acid;phenyl butanoate (PubChem CID 174739979) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is carbonochloridic acid;phenyl butanoate.

Molecular Properties

Compound Namecarbonochloridic acid;phenyl butanoate
PubChem CID174739979
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Namecarbonochloridic acid;phenyl butanoate
SMILESCCCC(=O)Oc1ccccc1.O=C(O)Cl
InChIInChI=1S/C10H12O2.CHClO2/c1-2-6-10(11)12-9-7-4-3-5-8-9;2-1(3)4/h3-5,7-8H,2,6H2,1H3;(H,3,4)
InChIKeyBGWUTPARMUYQTJ-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
phenyl butanoate;phenyl propanoate
CID 139490117
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
CID 172745992
CID 172745992
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of carbonochloridic acid;phenyl butanoate?
The IUPAC name of carbonochloridic acid;phenyl butanoate (CID 174739979) is carbonochloridic acid;phenyl butanoate.
What is the SMILES notation for carbonochloridic acid;phenyl butanoate?
The canonical SMILES for carbonochloridic acid;phenyl butanoate is CCCC(=O)Oc1ccccc1.O=C(O)Cl.
What is the InChIKey of carbonochloridic acid;phenyl butanoate?
The InChIKey is BGWUTPARMUYQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.CHClO2/c1-2-6-10(11)12-9-7-4-3-5-8-9;2-1(3)4/h3-5,7-8H,2,6H2,1H3;(H,3,4).
What are the key properties of carbonochloridic acid;phenyl butanoate?
carbonochloridic acid;phenyl butanoate has a molecular weight of 244.67 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonochloridic acid;phenyl butanoate is sourced from PubChem (CID 174739979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).