hexadecanoic acid;pentanedioic acid

C21H40O6 — CID 159789250

IUPAChexadecanoic acid;pentanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/C16H32O2.C5H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;6-4(7)2-1-3-5(8)9/h2-15H2,1H3,(H,17,18);1-3H2,(H,6,7)(H,8,9)
InChIKeyNIIQBLMHUALGBL-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.88
Rot. Bonds18

About hexadecanoic acid;pentanedioic acid

hexadecanoic acid;pentanedioic acid (PubChem CID 159789250) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is hexadecanoic acid;pentanedioic acid.

Molecular Properties

Compound Namehexadecanoic acid;pentanedioic acid
PubChem CID159789250
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Namehexadecanoic acid;pentanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/C16H32O2.C5H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;6-4(7)2-1-3-5(8)9/h2-15H2,1H3,(H,17,18);1-3H2,(H,6,7)(H,8,9)
InChIKeyNIIQBLMHUALGBL-UHFFFAOYSA-N
XLogP5.88
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 hexadecanoic acid;pentanedioic acid?
The IUPAC name of hexadecanoic acid;pentanedioic acid (CID 159789250) is hexadecanoic acid;pentanedioic acid.
What is the SMILES notation for hexadecanoic acid;pentanedioic acid?
The canonical SMILES for hexadecanoic acid;pentanedioic acid is CCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCC(=O)O.
What is the InChIKey of hexadecanoic acid;pentanedioic acid?
The InChIKey is NIIQBLMHUALGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C5H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;6-4(7)2-1-3-5(8)9/h2-15H2,1H3,(H,17,18);1-3H2,(H,6,7)(H,8,9).
What are the key properties of hexadecanoic acid;pentanedioic acid?
hexadecanoic acid;pentanedioic acid has a molecular weight of 388.55 g/mol, XLogP of 5.88, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;pentanedioic acid is sourced from PubChem (CID 159789250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).