ethyl 4-ethyl-7-iodoheptanoate

C11H21IO2 — CID 54154836

IUPACethyl 4-ethyl-7-iodoheptanoate
SMILESCCOC(=O)CCC(CC)CCCI
InChIInChI=1S/C11H21IO2/c1-3-10(6-5-9-12)7-8-11(13)14-4-2/h10H,3-9H2,1-2H3
InChIKeyOKHLQJZLQUOALK-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.57
Rot. Bonds8

About ethyl 4-ethyl-7-iodoheptanoate

ethyl 4-ethyl-7-iodoheptanoate (PubChem CID 54154836) has the molecular formula C11H21IO2 and a molecular weight of 312.19 g/mol. Its IUPAC name is ethyl 4-ethyl-7-iodoheptanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-7-iodoheptanoate
PubChem CID54154836
Molecular FormulaC11H21IO2
Molecular Weight312.19 g/mol
Exact Mass312.06
IUPAC Nameethyl 4-ethyl-7-iodoheptanoate
SMILESCCOC(=O)CCC(CC)CCCI
InChIInChI=1S/C11H21IO2/c1-3-10(6-5-9-12)7-8-11(13)14-4-2/h10H,3-9H2,1-2H3
InChIKeyOKHLQJZLQUOALK-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-iodopropanoate
CID 10911297
ethyl 5-ethylheptanoate
CID 57319942
ethyl 6-iodohexanoate
CID 10880140
diethyl 4-iodoheptanedioate
CID 102577942
4-butanoyloxybutyl 4-ethyloctanoate
CID 176849510
ethyl 4-(2-ethylhexylamino)butanoate
CID 60683102
10-ethoxy-3-ethyl-10-oxodecanoic acid
CID 89315767
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
dioctyl 4-ethyloctadecanedioate
CID 87117289
ethyl 6-pentylpentadecanoate
CID 86165388
bis(6-methylheptyl) 4-ethyltridecanedioate
CID 87116324
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-7-iodoheptanoate?
The IUPAC name of ethyl 4-ethyl-7-iodoheptanoate (CID 54154836) is ethyl 4-ethyl-7-iodoheptanoate.
What is the SMILES notation for ethyl 4-ethyl-7-iodoheptanoate?
The canonical SMILES for ethyl 4-ethyl-7-iodoheptanoate is CCOC(=O)CCC(CC)CCCI.
What is the InChIKey of ethyl 4-ethyl-7-iodoheptanoate?
The InChIKey is OKHLQJZLQUOALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21IO2/c1-3-10(6-5-9-12)7-8-11(13)14-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 4-ethyl-7-iodoheptanoate?
ethyl 4-ethyl-7-iodoheptanoate has a molecular weight of 312.19 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-7-iodoheptanoate is sourced from PubChem (CID 54154836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).