1-iodoethyl 2-octyldecanoate

C20H39IO2 — CID 130341553

IUPAC1-iodoethyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OC(C)I
InChIInChI=1S/C20H39IO2/c1-4-6-8-10-12-14-16-19(20(22)23-18(3)21)17-15-13-11-9-7-5-2/h18-19H,4-17H2,1-3H3
InChIKeyGQKHIOPYOKDPGL-UHFFFAOYSA-N
MW438.43 g/mol
LogP7.43
Rot. Bonds16

About 1-iodoethyl 2-octyldecanoate

1-iodoethyl 2-octyldecanoate (PubChem CID 130341553) has the molecular formula C20H39IO2 and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-iodoethyl 2-octyldecanoate.

Molecular Properties

Compound Name1-iodoethyl 2-octyldecanoate
PubChem CID130341553
Molecular FormulaC20H39IO2
Molecular Weight438.43 g/mol
Exact Mass438.20
IUPAC Name1-iodoethyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OC(C)I
InChIInChI=1S/C20H39IO2/c1-4-6-8-10-12-14-16-19(20(22)23-18(3)21)17-15-13-11-9-7-5-2/h18-19H,4-17H2,1-3H3
InChIKeyGQKHIOPYOKDPGL-UHFFFAOYSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 57.43
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

propan-2-yl 2-pentyloctanoate
CID 130235852
pentan-2-yl 2-butyloctanoate
CID 126658986
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
methyl 2-undecyltridecanoate
CID 176610383
1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
CID 146607097
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
2-propylnonanoyl 2-propylnonanoate
CID 54359138
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of 1-iodoethyl 2-octyldecanoate?
The IUPAC name of 1-iodoethyl 2-octyldecanoate (CID 130341553) is 1-iodoethyl 2-octyldecanoate.
What is the SMILES notation for 1-iodoethyl 2-octyldecanoate?
The canonical SMILES for 1-iodoethyl 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)OC(C)I.
What is the InChIKey of 1-iodoethyl 2-octyldecanoate?
The InChIKey is GQKHIOPYOKDPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39IO2/c1-4-6-8-10-12-14-16-19(20(22)23-18(3)21)17-15-13-11-9-7-5-2/h18-19H,4-17H2,1-3H3.
What are the key properties of 1-iodoethyl 2-octyldecanoate?
1-iodoethyl 2-octyldecanoate has a molecular weight of 438.43 g/mol, XLogP of 7.43, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethyl 2-octyldecanoate is sourced from PubChem (CID 130341553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).