hexadecane-1,6,7,16-tetracarboxylic acid

C20H34O8 — CID 90941074

IUPAChexadecane-1,6,7,16-tetracarboxylic acid
SMILESO=C(O)CCCCCCCCCC(C(=O)O)C(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C20H34O8/c21-17(22)13-9-5-3-1-2-4-7-11-15(19(25)26)16(20(27)28)12-8-6-10-14-18(23)24/h15-16H,1-14H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyJDDATKIYKCQWOV-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.02
Rot. Bonds19

About hexadecane-1,6,7,16-tetracarboxylic acid

hexadecane-1,6,7,16-tetracarboxylic acid (PubChem CID 90941074) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is hexadecane-1,6,7,16-tetracarboxylic acid.

Molecular Properties

Compound Namehexadecane-1,6,7,16-tetracarboxylic acid
PubChem CID90941074
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Namehexadecane-1,6,7,16-tetracarboxylic acid
SMILESO=C(O)CCCCCCCCCC(C(=O)O)C(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C20H34O8/c21-17(22)13-9-5-3-1-2-4-7-11-15(19(25)26)16(20(27)28)12-8-6-10-14-18(23)24/h15-16H,1-14H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyJDDATKIYKCQWOV-UHFFFAOYSA-N
XLogP4.02
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
2-butan-2-yloctanedioic acid
CID 54043997
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-hydroxynonanedioic acid
CID 12760708
heptadecanedioic acid
CID 3083765
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of hexadecane-1,6,7,16-tetracarboxylic acid?
The IUPAC name of hexadecane-1,6,7,16-tetracarboxylic acid (CID 90941074) is hexadecane-1,6,7,16-tetracarboxylic acid.
What is the SMILES notation for hexadecane-1,6,7,16-tetracarboxylic acid?
The canonical SMILES for hexadecane-1,6,7,16-tetracarboxylic acid is O=C(O)CCCCCCCCCC(C(=O)O)C(CCCCCC(=O)O)C(=O)O.
What is the InChIKey of hexadecane-1,6,7,16-tetracarboxylic acid?
The InChIKey is JDDATKIYKCQWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c21-17(22)13-9-5-3-1-2-4-7-11-15(19(25)26)16(20(27)28)12-8-6-10-14-18(23)24/h15-16H,1-14H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of hexadecane-1,6,7,16-tetracarboxylic acid?
hexadecane-1,6,7,16-tetracarboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 4.02, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-1,6,7,16-tetracarboxylic acid is sourced from PubChem (CID 90941074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).