ethyl 10-(4-iodophenyl)undecanoate

C19H29IO2 — CID 7458

IUPACethyl 10-(4-iodophenyl)undecanoate
SMILESCCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1
InChIInChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3
InChIKeyLAYLQVBQIBQVLL-UHFFFAOYSA-N
MW416.34 g/mol
LogP6.08
Rot. Bonds11

About ethyl 10-(4-iodophenyl)undecanoate

ethyl 10-(4-iodophenyl)undecanoate (PubChem CID 7458) has the molecular formula C19H29IO2 and a molecular weight of 416.34 g/mol. Its IUPAC name is ethyl 10-(4-iodophenyl)undecanoate.

Molecular Properties

Compound Nameethyl 10-(4-iodophenyl)undecanoate
PubChem CID7458
Molecular FormulaC19H29IO2
Molecular Weight416.34 g/mol
Exact Mass416.12
IUPAC Nameethyl 10-(4-iodophenyl)undecanoate
SMILESCCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1
InChIInChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3
InChIKeyLAYLQVBQIBQVLL-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 56.08
H-Bond Donors ≤ 50
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-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
CID 91735271
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 4-(4-iodophenyl)-2-methylpentanoate
CID 59863319
5-phenylhexyl hexanoate
CID 101292580
diethyl icosanedioate
CID 5058538
diethyl 2-methyltridecanedioate
CID 87116359
diethyl 2-methylicosanedioate
CID 87117877
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582
methyl (10R)-10-(4-acetylphenyl)undecanoate
CID 92532248

Frequently Asked Questions

What is the IUPAC name of ethyl 10-(4-iodophenyl)undecanoate?
The IUPAC name of ethyl 10-(4-iodophenyl)undecanoate (CID 7458) is ethyl 10-(4-iodophenyl)undecanoate.
What is the SMILES notation for ethyl 10-(4-iodophenyl)undecanoate?
The canonical SMILES for ethyl 10-(4-iodophenyl)undecanoate is CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1.
What is the InChIKey of ethyl 10-(4-iodophenyl)undecanoate?
The InChIKey is LAYLQVBQIBQVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3.
What are the key properties of ethyl 10-(4-iodophenyl)undecanoate?
ethyl 10-(4-iodophenyl)undecanoate has a molecular weight of 416.34 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(4-iodophenyl)undecanoate is sourced from PubChem (CID 7458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).