butan-2-yl 4-iodopentanoate

C9H17IO2 — CID 146451457

IUPACbutan-2-yl 4-iodopentanoate
SMILESCCC(C)OC(=O)CCC(C)I
InChIInChI=1S/C9H17IO2/c1-4-8(3)12-9(11)6-5-7(2)10/h7-8H,4-6H2,1-3H3
InChIKeyRGIZMHQPHIVBEM-UHFFFAOYSA-N
MW284.14 g/mol
LogP2.93
Rot. Bonds5

About butan-2-yl 4-iodopentanoate

butan-2-yl 4-iodopentanoate (PubChem CID 146451457) has the molecular formula C9H17IO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is butan-2-yl 4-iodopentanoate.

Molecular Properties

Compound Namebutan-2-yl 4-iodopentanoate
PubChem CID146451457
Molecular FormulaC9H17IO2
Molecular Weight284.14 g/mol
Exact Mass284.03
IUPAC Namebutan-2-yl 4-iodopentanoate
SMILESCCC(C)OC(=O)CCC(C)I
InChIInChI=1S/C9H17IO2/c1-4-8(3)12-9(11)6-5-7(2)10/h7-8H,4-6H2,1-3H3
InChIKeyRGIZMHQPHIVBEM-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.93
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

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 4-methylhexanoate
CID 137387388
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603
dibutan-2-yl 3-ethylhexanedioate
CID 593762
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl (E)-hex-4-enoate
CID 167677654
butan-2-yl 4-methoxybutanoate
CID 134215761
butan-2-yl pent-4-enoate
CID 58193499
butan-2-yl 7-aminoheptanoate
CID 60902438
butan-2-yl propanoate;sulfur dioxide
CID 159892772

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-iodopentanoate?
The IUPAC name of butan-2-yl 4-iodopentanoate (CID 146451457) is butan-2-yl 4-iodopentanoate.
What is the SMILES notation for butan-2-yl 4-iodopentanoate?
The canonical SMILES for butan-2-yl 4-iodopentanoate is CCC(C)OC(=O)CCC(C)I.
What is the InChIKey of butan-2-yl 4-iodopentanoate?
The InChIKey is RGIZMHQPHIVBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IO2/c1-4-8(3)12-9(11)6-5-7(2)10/h7-8H,4-6H2,1-3H3.
What are the key properties of butan-2-yl 4-iodopentanoate?
butan-2-yl 4-iodopentanoate has a molecular weight of 284.14 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-iodopentanoate is sourced from PubChem (CID 146451457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).