(3-carbonochloridoylphenyl) undecanoate

C18H25ClO3 — CID 141114189

IUPAC(3-carbonochloridoylphenyl) undecanoate
SMILESCCCCCCCCCCC(=O)Oc1cccc(C(=O)Cl)c1
InChIInChI=1S/C18H25ClO3/c1-2-3-4-5-6-7-8-9-13-17(20)22-16-12-10-11-15(14-16)18(19)21/h10-12,14H,2-9,13H2,1H3
InChIKeyZQIVGHYZYWIWHE-UHFFFAOYSA-N
MW324.85 g/mol
LogP5.50
Rot. Bonds11

About (3-carbonochloridoylphenyl) undecanoate

(3-carbonochloridoylphenyl) undecanoate (PubChem CID 141114189) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is (3-carbonochloridoylphenyl) undecanoate.

Molecular Properties

Compound Name(3-carbonochloridoylphenyl) undecanoate
PubChem CID141114189
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Name(3-carbonochloridoylphenyl) undecanoate
SMILESCCCCCCCCCCC(=O)Oc1cccc(C(=O)Cl)c1
InChIInChI=1S/C18H25ClO3/c1-2-3-4-5-6-7-8-9-13-17(20)22-16-12-10-11-15(14-16)18(19)21/h10-12,14H,2-9,13H2,1H3
InChIKeyZQIVGHYZYWIWHE-UHFFFAOYSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.85
LogP ≤ 55.50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-pentanoyloxyphenyl) hexanoate
CID 91704636
3-pentanoyloxybenzoic acid
CID 54854776
(3-ethylphenyl) nonanoate
CID 91711448
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
(3-hexanoyloxyphenyl) 3-bromobenzoate
CID 91728311
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of (3-carbonochloridoylphenyl) undecanoate?
The IUPAC name of (3-carbonochloridoylphenyl) undecanoate (CID 141114189) is (3-carbonochloridoylphenyl) undecanoate.
What is the SMILES notation for (3-carbonochloridoylphenyl) undecanoate?
The canonical SMILES for (3-carbonochloridoylphenyl) undecanoate is CCCCCCCCCCC(=O)Oc1cccc(C(=O)Cl)c1.
What is the InChIKey of (3-carbonochloridoylphenyl) undecanoate?
The InChIKey is ZQIVGHYZYWIWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-2-3-4-5-6-7-8-9-13-17(20)22-16-12-10-11-15(14-16)18(19)21/h10-12,14H,2-9,13H2,1H3.
What are the key properties of (3-carbonochloridoylphenyl) undecanoate?
(3-carbonochloridoylphenyl) undecanoate has a molecular weight of 324.85 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbonochloridoylphenyl) undecanoate is sourced from PubChem (CID 141114189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).