bis(3-iodoprop-2-ynyl) butanedioate

C10H8I2O4 — CID 57032584

IUPACbis(3-iodoprop-2-ynyl) butanedioate
SMILESO=C(CCC(=O)OCC#CI)OCC#CI
InChIInChI=1S/C10H8I2O4/c11-5-1-7-15-9(13)3-4-10(14)16-8-2-6-12/h3-4,7-8H2
InChIKeySSVHCJUHQRGEFM-UHFFFAOYSA-N
MW445.98 g/mol
LogP1.64
Rot. Bonds5

About bis(3-iodoprop-2-ynyl) butanedioate

bis(3-iodoprop-2-ynyl) butanedioate (PubChem CID 57032584) has the molecular formula C10H8I2O4 and a molecular weight of 445.98 g/mol. Its IUPAC name is bis(3-iodoprop-2-ynyl) butanedioate.

Molecular Properties

Compound Namebis(3-iodoprop-2-ynyl) butanedioate
PubChem CID57032584
Molecular FormulaC10H8I2O4
Molecular Weight445.98 g/mol
Exact Mass445.85
IUPAC Namebis(3-iodoprop-2-ynyl) butanedioate
SMILESO=C(CCC(=O)OCC#CI)OCC#CI
InChIInChI=1S/C10H8I2O4/c11-5-1-7-15-9(13)3-4-10(14)16-8-2-6-12/h3-4,7-8H2
InChIKeySSVHCJUHQRGEFM-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-iodoprop-2-ynyl) carbonate
CID 12923025
but-2-ynyl 4-oxopentanoate
CID 159637270
2-ethoxyethyl 3-iodoprop-2-ynyl carbonate
CID 23469169
2-(3-iodoprop-2-ynoxy)ethyl acetate
CID 13267732
3-iodoprop-2-ynyl N-butyl-N-methylcarbamate
CID 175437456
3-iodoprop-2-ynyl 2-ethylhexanoate
CID 23469258
hept-2-ynyl hexanoate
CID 175496353
hex-2-ynyl octanoate
CID 175943917
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
3-octanoyloxyprop-2-ynyl octanoate
CID 88686689
3-chloroprop-2-ynyl propanoate
CID 91086083
6-hydroxyhexa-2,4-diynyl heptadecanoate
CID 13262583

Frequently Asked Questions

What is the IUPAC name of bis(3-iodoprop-2-ynyl) butanedioate?
The IUPAC name of bis(3-iodoprop-2-ynyl) butanedioate (CID 57032584) is bis(3-iodoprop-2-ynyl) butanedioate.
What is the SMILES notation for bis(3-iodoprop-2-ynyl) butanedioate?
The canonical SMILES for bis(3-iodoprop-2-ynyl) butanedioate is O=C(CCC(=O)OCC#CI)OCC#CI.
What is the InChIKey of bis(3-iodoprop-2-ynyl) butanedioate?
The InChIKey is SSVHCJUHQRGEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8I2O4/c11-5-1-7-15-9(13)3-4-10(14)16-8-2-6-12/h3-4,7-8H2.
What are the key properties of bis(3-iodoprop-2-ynyl) butanedioate?
bis(3-iodoprop-2-ynyl) butanedioate has a molecular weight of 445.98 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-iodoprop-2-ynyl) butanedioate is sourced from PubChem (CID 57032584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).