hexan-3-yl 2-(iodomethyl)butanoate

C11H21IO2 — CID 121429214

IUPAChexan-3-yl 2-(iodomethyl)butanoate
SMILESCCCC(CC)OC(=O)C(CC)CI
InChIInChI=1S/C11H21IO2/c1-4-7-10(6-3)14-11(13)9(5-2)8-12/h9-10H,4-8H2,1-3H3
InChIKeyQBEGIWPUGHPLGY-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.57
Rot. Bonds7

About hexan-3-yl 2-(iodomethyl)butanoate

hexan-3-yl 2-(iodomethyl)butanoate (PubChem CID 121429214) has the molecular formula C11H21IO2 and a molecular weight of 312.19 g/mol. Its IUPAC name is hexan-3-yl 2-(iodomethyl)butanoate.

Molecular Properties

Compound Namehexan-3-yl 2-(iodomethyl)butanoate
PubChem CID121429214
Molecular FormulaC11H21IO2
Molecular Weight312.19 g/mol
Exact Mass312.06
IUPAC Namehexan-3-yl 2-(iodomethyl)butanoate
SMILESCCCC(CC)OC(=O)C(CC)CI
InChIInChI=1S/C11H21IO2/c1-4-7-10(6-3)14-11(13)9(5-2)8-12/h9-10H,4-8H2,1-3H3
InChIKeyQBEGIWPUGHPLGY-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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

hexan-3-yl 3-iodopropanoate
CID 121429212
pentan-3-yl 2-ethylhexanoate
CID 22213614
hexan-3-yl carbonofluoridate
CID 175528243
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
2-ethylpentanamide;hydrochloride
CID 121334657
hexan-3-yl 4-oxopentanoate
CID 175450445
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
3-pentan-3-yloxycarbonyl-2-propylhexanoic acid
CID 131966080
1-chloroethyl hexan-3-yl carbonate
CID 144755490
9-octan-3-yloxycarbonylheptadecanoic acid
CID 87145098
hexan-3-yloxy(oxo)phosphanium
CID 123426808
2-ethylpentaneperoxoic acid
CID 178072085

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 2-(iodomethyl)butanoate?
The IUPAC name of hexan-3-yl 2-(iodomethyl)butanoate (CID 121429214) is hexan-3-yl 2-(iodomethyl)butanoate.
What is the SMILES notation for hexan-3-yl 2-(iodomethyl)butanoate?
The canonical SMILES for hexan-3-yl 2-(iodomethyl)butanoate is CCCC(CC)OC(=O)C(CC)CI.
What is the InChIKey of hexan-3-yl 2-(iodomethyl)butanoate?
The InChIKey is QBEGIWPUGHPLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21IO2/c1-4-7-10(6-3)14-11(13)9(5-2)8-12/h9-10H,4-8H2,1-3H3.
What are the key properties of hexan-3-yl 2-(iodomethyl)butanoate?
hexan-3-yl 2-(iodomethyl)butanoate has a molecular weight of 312.19 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 2-(iodomethyl)butanoate is sourced from PubChem (CID 121429214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).