(4-iodo-2-nonanoyloxyphenyl) nonanoate

C24H37IO4 — CID 140675688

IUPAC(4-iodo-2-nonanoyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(I)cc1OC(=O)CCCCCCCC
InChIInChI=1S/C24H37IO4/c1-3-5-7-9-11-13-15-23(26)28-21-18-17-20(25)19-22(21)29-24(27)16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3
InChIKeyHKOZTRCSSSHLFD-UHFFFAOYSA-N
MW516.46 g/mol
LogP7.60
Rot. Bonds16

About (4-iodo-2-nonanoyloxyphenyl) nonanoate

(4-iodo-2-nonanoyloxyphenyl) nonanoate (PubChem CID 140675688) has the molecular formula C24H37IO4 and a molecular weight of 516.46 g/mol. Its IUPAC name is (4-iodo-2-nonanoyloxyphenyl) nonanoate.

Molecular Properties

Compound Name(4-iodo-2-nonanoyloxyphenyl) nonanoate
PubChem CID140675688
Molecular FormulaC24H37IO4
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Name(4-iodo-2-nonanoyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(I)cc1OC(=O)CCCCCCCC
InChIInChI=1S/C24H37IO4/c1-3-5-7-9-11-13-15-23(26)28-21-18-17-20(25)19-22(21)29-24(27)16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3
InChIKeyHKOZTRCSSSHLFD-UHFFFAOYSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653

Frequently Asked Questions

What is the IUPAC name of (4-iodo-2-nonanoyloxyphenyl) nonanoate?
The IUPAC name of (4-iodo-2-nonanoyloxyphenyl) nonanoate (CID 140675688) is (4-iodo-2-nonanoyloxyphenyl) nonanoate.
What is the SMILES notation for (4-iodo-2-nonanoyloxyphenyl) nonanoate?
The canonical SMILES for (4-iodo-2-nonanoyloxyphenyl) nonanoate is CCCCCCCCC(=O)Oc1ccc(I)cc1OC(=O)CCCCCCCC.
What is the InChIKey of (4-iodo-2-nonanoyloxyphenyl) nonanoate?
The InChIKey is HKOZTRCSSSHLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37IO4/c1-3-5-7-9-11-13-15-23(26)28-21-18-17-20(25)19-22(21)29-24(27)16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3.
What are the key properties of (4-iodo-2-nonanoyloxyphenyl) nonanoate?
(4-iodo-2-nonanoyloxyphenyl) nonanoate has a molecular weight of 516.46 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-2-nonanoyloxyphenyl) nonanoate is sourced from PubChem (CID 140675688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).