(3-iodophenyl) butanoate

C10H11IO2 — CID 613173

IUPAC(3-iodophenyl) butanoate
SMILESCCCC(=O)Oc1cccc(I)c1
InChIInChI=1S/C10H11IO2/c1-2-4-10(12)13-9-6-3-5-8(11)7-9/h3,5-7H,2,4H2,1H3
InChIKeyJWOQOACTXCRCGB-UHFFFAOYSA-N
MW290.10 g/mol
LogP3.00
Rot. Bonds3

About (3-iodophenyl) butanoate

(3-iodophenyl) butanoate (PubChem CID 613173) has the molecular formula C10H11IO2 and a molecular weight of 290.10 g/mol. Its IUPAC name is (3-iodophenyl) butanoate.

Molecular Properties

Compound Name(3-iodophenyl) butanoate
PubChem CID613173
Molecular FormulaC10H11IO2
Molecular Weight290.10 g/mol
Exact Mass289.98
IUPAC Name(3-iodophenyl) butanoate
SMILESCCCC(=O)Oc1cccc(I)c1
InChIInChI=1S/C10H11IO2/c1-2-4-10(12)13-9-6-3-5-8(11)7-9/h3,5-7H,2,4H2,1H3
InChIKeyJWOQOACTXCRCGB-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
3-pentanoyloxybenzoic acid
CID 54854776
(3-iodophenyl) carbonochloridate
CID 24749160
(3-hydroxyphenyl) pentanoate
CID 68903948
2-[(3-butanoyloxyphenyl)methylidene]butanoic acid
CID 54201876
(8-aminonaphthalen-2-yl) butanoate
CID 14205663
(3-iodophenyl) (2R)-2-hydroxypropanoate
CID 130670103

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) butanoate?
The IUPAC name of (3-iodophenyl) butanoate (CID 613173) is (3-iodophenyl) butanoate.
What is the SMILES notation for (3-iodophenyl) butanoate?
The canonical SMILES for (3-iodophenyl) butanoate is CCCC(=O)Oc1cccc(I)c1.
What is the InChIKey of (3-iodophenyl) butanoate?
The InChIKey is JWOQOACTXCRCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2/c1-2-4-10(12)13-9-6-3-5-8(11)7-9/h3,5-7H,2,4H2,1H3.
What are the key properties of (3-iodophenyl) butanoate?
(3-iodophenyl) butanoate has a molecular weight of 290.10 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) butanoate is sourced from PubChem (CID 613173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).