1-(4-iodophenyl)nonyl hydrogen carbonate

C16H23IO3 — CID 54410310

IUPAC1-(4-iodophenyl)nonyl hydrogen carbonate
SMILESCCCCCCCCC(OC(=O)O)c1ccc(I)cc1
InChIInChI=1S/C16H23IO3/c1-2-3-4-5-6-7-8-15(20-16(18)19)13-9-11-14(17)12-10-13/h9-12,15H,2-8H2,1H3,(H,18,19)
InChIKeyVTQOERYRWVDOHQ-UHFFFAOYSA-N
MW390.26 g/mol
LogP5.78
Rot. Bonds9

About 1-(4-iodophenyl)nonyl hydrogen carbonate

1-(4-iodophenyl)nonyl hydrogen carbonate (PubChem CID 54410310) has the molecular formula C16H23IO3 and a molecular weight of 390.26 g/mol. Its IUPAC name is 1-(4-iodophenyl)nonyl hydrogen carbonate.

Molecular Properties

Compound Name1-(4-iodophenyl)nonyl hydrogen carbonate
PubChem CID54410310
Molecular FormulaC16H23IO3
Molecular Weight390.26 g/mol
Exact Mass390.07
IUPAC Name1-(4-iodophenyl)nonyl hydrogen carbonate
SMILESCCCCCCCCC(OC(=O)O)c1ccc(I)cc1
InChIInChI=1S/C16H23IO3/c1-2-3-4-5-6-7-8-15(20-16(18)19)13-9-11-14(17)12-10-13/h9-12,15H,2-8H2,1H3,(H,18,19)
InChIKeyVTQOERYRWVDOHQ-UHFFFAOYSA-N
XLogP5.78
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 ≤ 55.78
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-(4-iodophenyl)nonan-3-yl hydrogen carbonate
CID 54371259
bis(1-phenyloctyl) carbonate
CID 67179048
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
1-iodo-4-(1-phenylheptyl)benzene
CID 57089203
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-decyldodecanoate
CID 129279378
heptadecan-2-yl hydrogen carbonate
CID 87300493
1-phenylhexyl benzoate
CID 57263824
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyloctyl propyl carbonate
CID 67180869

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)nonyl hydrogen carbonate?
The IUPAC name of 1-(4-iodophenyl)nonyl hydrogen carbonate (CID 54410310) is 1-(4-iodophenyl)nonyl hydrogen carbonate.
What is the SMILES notation for 1-(4-iodophenyl)nonyl hydrogen carbonate?
The canonical SMILES for 1-(4-iodophenyl)nonyl hydrogen carbonate is CCCCCCCCC(OC(=O)O)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)nonyl hydrogen carbonate?
The InChIKey is VTQOERYRWVDOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO3/c1-2-3-4-5-6-7-8-15(20-16(18)19)13-9-11-14(17)12-10-13/h9-12,15H,2-8H2,1H3,(H,18,19).
What are the key properties of 1-(4-iodophenyl)nonyl hydrogen carbonate?
1-(4-iodophenyl)nonyl hydrogen carbonate has a molecular weight of 390.26 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)nonyl hydrogen carbonate is sourced from PubChem (CID 54410310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).