ethyl 6-iodohexanoate

C8H15IO2 — CID 10880140

IUPACethyl 6-iodohexanoate
SMILESCCOC(=O)CCCCCI
InChIInChI=1S/C8H15IO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3
InChIKeyLTWOHZNXCOUWKH-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.54
Rot. Bonds6

About ethyl 6-iodohexanoate

ethyl 6-iodohexanoate (PubChem CID 10880140) has the molecular formula C8H15IO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is ethyl 6-iodohexanoate.

Molecular Properties

Compound Nameethyl 6-iodohexanoate
PubChem CID10880140
Molecular FormulaC8H15IO2
Molecular Weight270.11 g/mol
Exact Mass270.01
IUPAC Nameethyl 6-iodohexanoate
SMILESCCOC(=O)CCCCCI
InChIInChI=1S/C8H15IO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3
InChIKeyLTWOHZNXCOUWKH-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl 3-iodopropanoate
CID 10911297
ethyl decanoate;methanol
CID 161391102
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
diethyl decanedioate;propanedioic acid
CID 174518023

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodohexanoate?
The IUPAC name of ethyl 6-iodohexanoate (CID 10880140) is ethyl 6-iodohexanoate.
What is the SMILES notation for ethyl 6-iodohexanoate?
The canonical SMILES for ethyl 6-iodohexanoate is CCOC(=O)CCCCCI.
What is the InChIKey of ethyl 6-iodohexanoate?
The InChIKey is LTWOHZNXCOUWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3.
What are the key properties of ethyl 6-iodohexanoate?
ethyl 6-iodohexanoate has a molecular weight of 270.11 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodohexanoate is sourced from PubChem (CID 10880140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).