ethyl 2-(4-iodobutyl)hex-5-enoate

C12H21IO2 — CID 164665131

IUPACethyl 2-(4-iodobutyl)hex-5-enoate
SMILESC=CCCC(CCCCI)C(=O)OCC
InChIInChI=1S/C12H21IO2/c1-3-5-8-11(9-6-7-10-13)12(14)15-4-2/h3,11H,1,4-10H2,2H3
InChIKeyCDQXLHXXHWXDQR-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.74
Rot. Bonds9

About ethyl 2-(4-iodobutyl)hex-5-enoate

ethyl 2-(4-iodobutyl)hex-5-enoate (PubChem CID 164665131) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is ethyl 2-(4-iodobutyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-(4-iodobutyl)hex-5-enoate
PubChem CID164665131
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Nameethyl 2-(4-iodobutyl)hex-5-enoate
SMILESC=CCCC(CCCCI)C(=O)OCC
InChIInChI=1S/C12H21IO2/c1-3-5-8-11(9-6-7-10-13)12(14)15-4-2/h3,11H,1,4-10H2,2H3
InChIKeyCDQXLHXXHWXDQR-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.74
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-hexyloctanoate
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2-propylhept-6-enoyl 2-propylhept-6-enoate
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ethyl 2-aminohex-5-enoate;hydrochloride
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CID 177270214
2-but-3-enyldecanoic acid;sulfane
CID 174631215
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
ethene;ethyl 2-propylpentanoate
CID 160741230
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-iodobutyl)hex-5-enoate?
The IUPAC name of ethyl 2-(4-iodobutyl)hex-5-enoate (CID 164665131) is ethyl 2-(4-iodobutyl)hex-5-enoate.
What is the SMILES notation for ethyl 2-(4-iodobutyl)hex-5-enoate?
The canonical SMILES for ethyl 2-(4-iodobutyl)hex-5-enoate is C=CCCC(CCCCI)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-iodobutyl)hex-5-enoate?
The InChIKey is CDQXLHXXHWXDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2/c1-3-5-8-11(9-6-7-10-13)12(14)15-4-2/h3,11H,1,4-10H2,2H3.
What are the key properties of ethyl 2-(4-iodobutyl)hex-5-enoate?
ethyl 2-(4-iodobutyl)hex-5-enoate has a molecular weight of 324.20 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-iodobutyl)hex-5-enoate is sourced from PubChem (CID 164665131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).