heptanoic acid;indigane

C7H17InO2 — CID 173230324

IUPACheptanoic acid;indigane
SMILESCCCCCCC(=O)O.[InH3]
InChIInChI=1S/C7H14O2.In.3H/c1-2-3-4-5-6-7(8)9;;;;/h2-6H2,1H3,(H,8,9);;;;
InChIKeyGXNBNWZPOGBXIQ-UHFFFAOYSA-N
MW248.03 g/mol
LogP0.86
Rot. Bonds5

About heptanoic acid;indigane

heptanoic acid;indigane (PubChem CID 173230324) has the molecular formula C7H17InO2 and a molecular weight of 248.03 g/mol. Its IUPAC name is heptanoic acid;indigane.

Molecular Properties

Compound Nameheptanoic acid;indigane
PubChem CID173230324
Molecular FormulaC7H17InO2
Molecular Weight248.03 g/mol
Exact Mass248.03
IUPAC Nameheptanoic acid;indigane
SMILESCCCCCCC(=O)O.[InH3]
InChIInChI=1S/C7H14O2.In.3H/c1-2-3-4-5-6-7(8)9;;;;/h2-6H2,1H3,(H,8,9);;;;
InChIKeyGXNBNWZPOGBXIQ-UHFFFAOYSA-N
XLogP0.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;indigane
CID 173026734
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

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;indigane?
The IUPAC name of heptanoic acid;indigane (CID 173230324) is heptanoic acid;indigane.
What is the SMILES notation for heptanoic acid;indigane?
The canonical SMILES for heptanoic acid;indigane is CCCCCCC(=O)O.[InH3].
What is the InChIKey of heptanoic acid;indigane?
The InChIKey is GXNBNWZPOGBXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.In.3H/c1-2-3-4-5-6-7(8)9;;;;/h2-6H2,1H3,(H,8,9);;;;.
What are the key properties of heptanoic acid;indigane?
heptanoic acid;indigane has a molecular weight of 248.03 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;indigane is sourced from PubChem (CID 173230324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).