1-(4-iodophenyl)nonan-3-yl hydrogen carbonate

C16H23IO3 — CID 54371259

IUPAC1-(4-iodophenyl)nonan-3-yl hydrogen carbonate
SMILESCCCCCCC(CCc1ccc(I)cc1)OC(=O)O
InChIInChI=1S/C16H23IO3/c1-2-3-4-5-6-15(20-16(18)19)12-9-13-7-10-14(17)11-8-13/h7-8,10-11,15H,2-6,9,12H2,1H3,(H,18,19)
InChIKeyUTJJNRXKAQPONB-UHFFFAOYSA-N
MW390.26 g/mol
LogP5.26
Rot. Bonds9

About 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate

1-(4-iodophenyl)nonan-3-yl hydrogen carbonate (PubChem CID 54371259) has the molecular formula C16H23IO3 and a molecular weight of 390.26 g/mol. Its IUPAC name is 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1-(4-iodophenyl)nonan-3-yl hydrogen carbonate
PubChem CID54371259
Molecular FormulaC16H23IO3
Molecular Weight390.26 g/mol
Exact Mass390.07
IUPAC Name1-(4-iodophenyl)nonan-3-yl hydrogen carbonate
SMILESCCCCCCC(CCc1ccc(I)cc1)OC(=O)O
InChIInChI=1S/C16H23IO3/c1-2-3-4-5-6-15(20-16(18)19)12-9-13-7-10-14(17)11-8-13/h7-8,10-11,15H,2-6,9,12H2,1H3,(H,18,19)
InChIKeyUTJJNRXKAQPONB-UHFFFAOYSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.26
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
1-(4-iodophenyl)nonyl hydrogen carbonate
CID 54410310
nonadecan-4-yl hydrogen carbonate
CID 87300318
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate?
The IUPAC name of 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate (CID 54371259) is 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate.
What is the SMILES notation for 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate?
The canonical SMILES for 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate is CCCCCCC(CCc1ccc(I)cc1)OC(=O)O.
What is the InChIKey of 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate?
The InChIKey is UTJJNRXKAQPONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO3/c1-2-3-4-5-6-15(20-16(18)19)12-9-13-7-10-14(17)11-8-13/h7-8,10-11,15H,2-6,9,12H2,1H3,(H,18,19).
What are the key properties of 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate?
1-(4-iodophenyl)nonan-3-yl hydrogen carbonate has a molecular weight of 390.26 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)nonan-3-yl hydrogen carbonate is sourced from PubChem (CID 54371259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).