heptanoic acid;hexanoic acid;hydroiodide

C13H27IO4 — CID 146317474

IUPACheptanoic acid;hexanoic acid;hydroiodide
SMILESCCCCCC(=O)O.CCCCCCC(=O)O.I
InChIInChI=1S/C7H14O2.C6H12O2.HI/c1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8;/h2-6H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8);1H
InChIKeyGWKRVFYFAIERPH-UHFFFAOYSA-N
MW374.26 g/mol
LogP4.31
Rot. Bonds9

About heptanoic acid;hexanoic acid;hydroiodide

heptanoic acid;hexanoic acid;hydroiodide (PubChem CID 146317474) has the molecular formula C13H27IO4 and a molecular weight of 374.26 g/mol. Its IUPAC name is heptanoic acid;hexanoic acid;hydroiodide.

Molecular Properties

Compound Nameheptanoic acid;hexanoic acid;hydroiodide
PubChem CID146317474
Molecular FormulaC13H27IO4
Molecular Weight374.26 g/mol
Exact Mass374.10
IUPAC Nameheptanoic acid;hexanoic acid;hydroiodide
SMILESCCCCCC(=O)O.CCCCCCC(=O)O.I
InChIInChI=1S/C7H14O2.C6H12O2.HI/c1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8;/h2-6H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8);1H
InChIKeyGWKRVFYFAIERPH-UHFFFAOYSA-N
XLogP4.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;hexanoic acid;hydroiodide?
The IUPAC name of heptanoic acid;hexanoic acid;hydroiodide (CID 146317474) is heptanoic acid;hexanoic acid;hydroiodide.
What is the SMILES notation for heptanoic acid;hexanoic acid;hydroiodide?
The canonical SMILES for heptanoic acid;hexanoic acid;hydroiodide is CCCCCC(=O)O.CCCCCCC(=O)O.I.
What is the InChIKey of heptanoic acid;hexanoic acid;hydroiodide?
The InChIKey is GWKRVFYFAIERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H12O2.HI/c1-2-3-4-5-6-7(8)9;1-2-3-4-5-6(7)8;/h2-6H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8);1H.
What are the key properties of heptanoic acid;hexanoic acid;hydroiodide?
heptanoic acid;hexanoic acid;hydroiodide has a molecular weight of 374.26 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;hexanoic acid;hydroiodide is sourced from PubChem (CID 146317474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).