1-iodobutane;propanedioic acid

C7H13IO4 — CID 174513661

IUPAC1-iodobutane;propanedioic acid
SMILESCCCCI.O=C(O)CC(=O)O
InChIInChI=1S/C4H9I.C3H4O4/c1-2-3-4-5;4-2(5)1-3(6)7/h2-4H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyMRTMCEBFWQVDKX-UHFFFAOYSA-N
MW288.08 g/mol
LogP1.77
Rot. Bonds4

About 1-iodobutane;propanedioic acid

1-iodobutane;propanedioic acid (PubChem CID 174513661) has the molecular formula C7H13IO4 and a molecular weight of 288.08 g/mol. Its IUPAC name is 1-iodobutane;propanedioic acid.

Molecular Properties

Compound Name1-iodobutane;propanedioic acid
PubChem CID174513661
Molecular FormulaC7H13IO4
Molecular Weight288.08 g/mol
Exact Mass287.99
IUPAC Name1-iodobutane;propanedioic acid
SMILESCCCCI.O=C(O)CC(=O)O
InChIInChI=1S/C4H9I.C3H4O4/c1-2-3-4-5;4-2(5)1-3(6)7/h2-4H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyMRTMCEBFWQVDKX-UHFFFAOYSA-N
XLogP1.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1-iodobutane
CID 162318478
dipotassium;1-iodobutane;carbonate
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CID 174602760
propanedioic acid;tetrabutylphosphanium
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octadecanoic acid;propanedioic acid
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sodium;dodecane;propanedioic acid
CID 174969045
methanol;propanedioic acid
CID 87156965
pentanoic acid;silver
CID 87285302
lithium;nonane;propanedioic acid
CID 174967507
magnesium;dibutyl(diethyl)stannane;propanedioic acid;dichloride
CID 174955340
CID 87086123
CID 87086123
carbonic acid;bis(hexane)
CID 173367789

Frequently Asked Questions

What is the IUPAC name of 1-iodobutane;propanedioic acid?
The IUPAC name of 1-iodobutane;propanedioic acid (CID 174513661) is 1-iodobutane;propanedioic acid.
What is the SMILES notation for 1-iodobutane;propanedioic acid?
The canonical SMILES for 1-iodobutane;propanedioic acid is CCCCI.O=C(O)CC(=O)O.
What is the InChIKey of 1-iodobutane;propanedioic acid?
The InChIKey is MRTMCEBFWQVDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9I.C3H4O4/c1-2-3-4-5;4-2(5)1-3(6)7/h2-4H2,1H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 1-iodobutane;propanedioic acid?
1-iodobutane;propanedioic acid has a molecular weight of 288.08 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodobutane;propanedioic acid is sourced from PubChem (CID 174513661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).