hexadecanoic acid;indigane

C16H35InO2 — CID 173026734

IUPAChexadecanoic acid;indigane
SMILESCCCCCCCCCCCCCCCC(=O)O.[InH3]
InChIInChI=1S/C16H32O2.In.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;;/h2-15H2,1H3,(H,17,18);;;;
InChIKeyACVXNMLBGGUQBN-UHFFFAOYSA-N
MW374.27 g/mol
LogP4.37
Rot. Bonds14

About hexadecanoic acid;indigane

hexadecanoic acid;indigane (PubChem CID 173026734) has the molecular formula C16H35InO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is hexadecanoic acid;indigane.

Molecular Properties

Compound Namehexadecanoic acid;indigane
PubChem CID173026734
Molecular FormulaC16H35InO2
Molecular Weight374.27 g/mol
Exact Mass374.17
IUPAC Namehexadecanoic acid;indigane
SMILESCCCCCCCCCCCCCCCC(=O)O.[InH3]
InChIInChI=1S/C16H32O2.In.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;;/h2-15H2,1H3,(H,17,18);;;;
InChIKeyACVXNMLBGGUQBN-UHFFFAOYSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.37
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

heptanoic acid;indigane
CID 173230324
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
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

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;indigane?
The IUPAC name of hexadecanoic acid;indigane (CID 173026734) is hexadecanoic acid;indigane.
What is the SMILES notation for hexadecanoic acid;indigane?
The canonical SMILES for hexadecanoic acid;indigane is CCCCCCCCCCCCCCCC(=O)O.[InH3].
What is the InChIKey of hexadecanoic acid;indigane?
The InChIKey is ACVXNMLBGGUQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.In.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;;/h2-15H2,1H3,(H,17,18);;;;.
What are the key properties of hexadecanoic acid;indigane?
hexadecanoic acid;indigane has a molecular weight of 374.27 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;indigane is sourced from PubChem (CID 173026734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).