(3-iodo-2-pentanoyloxyphenyl) pentanoate

C16H21IO4 — CID 90032443

IUPAC(3-iodo-2-pentanoyloxyphenyl) pentanoate
SMILESCCCCC(=O)Oc1cccc(I)c1OC(=O)CCCC
InChIInChI=1S/C16H21IO4/c1-3-5-10-14(18)20-13-9-7-8-12(17)16(13)21-15(19)11-6-4-2/h7-9H,3-6,10-11H2,1-2H3
InChIKeyAYXXFTCHQCJLRX-UHFFFAOYSA-N
MW404.24 g/mol
LogP4.48
Rot. Bonds8

About (3-iodo-2-pentanoyloxyphenyl) pentanoate

(3-iodo-2-pentanoyloxyphenyl) pentanoate (PubChem CID 90032443) has the molecular formula C16H21IO4 and a molecular weight of 404.24 g/mol. Its IUPAC name is (3-iodo-2-pentanoyloxyphenyl) pentanoate.

Molecular Properties

Compound Name(3-iodo-2-pentanoyloxyphenyl) pentanoate
PubChem CID90032443
Molecular FormulaC16H21IO4
Molecular Weight404.24 g/mol
Exact Mass404.05
IUPAC Name(3-iodo-2-pentanoyloxyphenyl) pentanoate
SMILESCCCCC(=O)Oc1cccc(I)c1OC(=O)CCCC
InChIInChI=1S/C16H21IO4/c1-3-5-10-14(18)20-13-9-7-8-12(17)16(13)21-15(19)11-6-4-2/h7-9H,3-6,10-11H2,1-2H3
InChIKeyAYXXFTCHQCJLRX-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698

Frequently Asked Questions

What is the IUPAC name of (3-iodo-2-pentanoyloxyphenyl) pentanoate?
The IUPAC name of (3-iodo-2-pentanoyloxyphenyl) pentanoate (CID 90032443) is (3-iodo-2-pentanoyloxyphenyl) pentanoate.
What is the SMILES notation for (3-iodo-2-pentanoyloxyphenyl) pentanoate?
The canonical SMILES for (3-iodo-2-pentanoyloxyphenyl) pentanoate is CCCCC(=O)Oc1cccc(I)c1OC(=O)CCCC.
What is the InChIKey of (3-iodo-2-pentanoyloxyphenyl) pentanoate?
The InChIKey is AYXXFTCHQCJLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IO4/c1-3-5-10-14(18)20-13-9-7-8-12(17)16(13)21-15(19)11-6-4-2/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of (3-iodo-2-pentanoyloxyphenyl) pentanoate?
(3-iodo-2-pentanoyloxyphenyl) pentanoate has a molecular weight of 404.24 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-2-pentanoyloxyphenyl) pentanoate is sourced from PubChem (CID 90032443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).