hexadecanedioic acid

C16H30O4 — CID 10459

IUPAChexadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
InChIKeyQQHJDPROMQRDLA-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.62
Rot. Bonds15

About hexadecanedioic acid

hexadecanedioic acid (PubChem CID 10459) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is hexadecanedioic acid.

Molecular Properties

Compound Namehexadecanedioic acid
PubChem CID10459
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namehexadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
InChIKeyQQHJDPROMQRDLA-UHFFFAOYSA-N
XLogP4.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.62
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

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Palmitic Acid
CID 985
Azelaic Acid
CID 2266
Stearic Acid
CID 5281
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180
Docosanoic Acid
CID 8215
Dodecanedioic Acid
CID 12736

Frequently Asked Questions

What is the IUPAC name of hexadecanedioic acid?
The IUPAC name of hexadecanedioic acid (CID 10459) is hexadecanedioic acid.
What is the SMILES notation for hexadecanedioic acid?
The canonical SMILES for hexadecanedioic acid is O=C(O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanedioic acid?
The InChIKey is QQHJDPROMQRDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20).
What are the key properties of hexadecanedioic acid?
hexadecanedioic acid has a molecular weight of 286.41 g/mol, XLogP of 4.62, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanedioic acid is sourced from PubChem (CID 10459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).