3,3-bis(carboxymethyl)hexadecanedioic acid

C20H34O8 — CID 87523092

IUPAC3,3-bis(carboxymethyl)hexadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCC(CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C20H34O8/c21-16(22)11-9-7-5-3-1-2-4-6-8-10-12-20(13-17(23)24,14-18(25)26)15-19(27)28/h1-15H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyJPQGSGTYJWWXTH-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.16
Rot. Bonds19

About 3,3-bis(carboxymethyl)hexadecanedioic acid

3,3-bis(carboxymethyl)hexadecanedioic acid (PubChem CID 87523092) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 3,3-bis(carboxymethyl)hexadecanedioic acid.

Molecular Properties

Compound Name3,3-bis(carboxymethyl)hexadecanedioic acid
PubChem CID87523092
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name3,3-bis(carboxymethyl)hexadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCC(CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C20H34O8/c21-16(22)11-9-7-5-3-1-2-4-6-8-10-12-20(13-17(23)24,14-18(25)26)15-19(27)28/h1-15H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyJPQGSGTYJWWXTH-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(carboxymethyl)hexadecanedioic acid?
The IUPAC name of 3,3-bis(carboxymethyl)hexadecanedioic acid (CID 87523092) is 3,3-bis(carboxymethyl)hexadecanedioic acid.
What is the SMILES notation for 3,3-bis(carboxymethyl)hexadecanedioic acid?
The canonical SMILES for 3,3-bis(carboxymethyl)hexadecanedioic acid is O=C(O)CCCCCCCCCCCCC(CC(=O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3,3-bis(carboxymethyl)hexadecanedioic acid?
The InChIKey is JPQGSGTYJWWXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c21-16(22)11-9-7-5-3-1-2-4-6-8-10-12-20(13-17(23)24,14-18(25)26)15-19(27)28/h1-15H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3,3-bis(carboxymethyl)hexadecanedioic acid?
3,3-bis(carboxymethyl)hexadecanedioic acid has a molecular weight of 402.48 g/mol, XLogP of 4.16, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(carboxymethyl)hexadecanedioic acid is sourced from PubChem (CID 87523092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).