hexadecane;hexadecanedioic acid

C32H64O4 — CID 159838474

IUPAChexadecane;hexadecanedioic acid
SMILESCCCCCCCCCCCCCCCC.O=C(O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H30O4.C16H34/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1-14H2,(H,17,18)(H,19,20);3-16H2,1-2H3
InChIKeyNOJNTGBPTTWBMH-UHFFFAOYSA-N
MW512.86 g/mol
LogP11.10
Rot. Bonds28

About hexadecane;hexadecanedioic acid

hexadecane;hexadecanedioic acid (PubChem CID 159838474) has the molecular formula C32H64O4 and a molecular weight of 512.86 g/mol. Its IUPAC name is hexadecane;hexadecanedioic acid.

Molecular Properties

Compound Namehexadecane;hexadecanedioic acid
PubChem CID159838474
Molecular FormulaC32H64O4
Molecular Weight512.86 g/mol
Exact Mass512.48
IUPAC Namehexadecane;hexadecanedioic acid
SMILESCCCCCCCCCCCCCCCC.O=C(O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H30O4.C16H34/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1-14H2,(H,17,18)(H,19,20);3-16H2,1-2H3
InChIKeyNOJNTGBPTTWBMH-UHFFFAOYSA-N
XLogP11.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 hexadecane;hexadecanedioic acid?
The IUPAC name of hexadecane;hexadecanedioic acid (CID 159838474) is hexadecane;hexadecanedioic acid.
What is the SMILES notation for hexadecane;hexadecanedioic acid?
The canonical SMILES for hexadecane;hexadecanedioic acid is CCCCCCCCCCCCCCCC.O=C(O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecane;hexadecanedioic acid?
The InChIKey is NOJNTGBPTTWBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.C16H34/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1-14H2,(H,17,18)(H,19,20);3-16H2,1-2H3.
What are the key properties of hexadecane;hexadecanedioic acid?
hexadecane;hexadecanedioic acid has a molecular weight of 512.86 g/mol, XLogP of 11.10, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane;hexadecanedioic acid is sourced from PubChem (CID 159838474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).