acetic acid;1-iodobutane

C6H13IO2 — CID 162318478

IUPACacetic acid;1-iodobutane
SMILESCC(=O)O.CCCCI
InChIInChI=1S/C4H9I.C2H4O2/c1-2-3-4-5;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4)
InChIKeyYOWOQBZBZGHKPL-UHFFFAOYSA-N
MW244.07 g/mol
LogP2.31
Rot. Bonds2

About acetic acid;1-iodobutane

acetic acid;1-iodobutane (PubChem CID 162318478) has the molecular formula C6H13IO2 and a molecular weight of 244.07 g/mol. Its IUPAC name is acetic acid;1-iodobutane.

Molecular Properties

Compound Nameacetic acid;1-iodobutane
PubChem CID162318478
Molecular FormulaC6H13IO2
Molecular Weight244.07 g/mol
Exact Mass244.00
IUPAC Nameacetic acid;1-iodobutane
SMILESCC(=O)O.CCCCI
InChIInChI=1S/C4H9I.C2H4O2/c1-2-3-4-5;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4)
InChIKeyYOWOQBZBZGHKPL-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-iodobutane;propanedioic acid
CID 174513661
dipotassium;1-iodobutane;carbonate
CID 159571873
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
acetic acid;dichloromethane;pentane
CID 87119243
acetic acid;hexanoic acid;silver
CID 22889705
acetic acid;1-chlorobutane
CID 88522139
acetic acid;pentanoic acid
CID 87061456
carbonic acid;bis(hexane)
CID 173367789
1-iodobutane;iodomethane;tris(1-iodopentane);1-iodopropane
CID 159910263
acetic acid;1-butoxybutane
CID 22256220
acetic acid;pentylmercury
CID 88743685

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-iodobutane?
The IUPAC name of acetic acid;1-iodobutane (CID 162318478) is acetic acid;1-iodobutane.
What is the SMILES notation for acetic acid;1-iodobutane?
The canonical SMILES for acetic acid;1-iodobutane is CC(=O)O.CCCCI.
What is the InChIKey of acetic acid;1-iodobutane?
The InChIKey is YOWOQBZBZGHKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9I.C2H4O2/c1-2-3-4-5;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-iodobutane?
acetic acid;1-iodobutane has a molecular weight of 244.07 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-iodobutane is sourced from PubChem (CID 162318478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).