3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid

C20H38O5 — CID 10247846

IUPAC3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid
SMILESCC(C)(C)CCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C20H38O5/c1-19(2,3)13-11-9-7-5-4-6-8-10-12-14-20(25,15-17(21)22)16-18(23)24/h25H,4-16H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyYQXQJCIJDDNCEC-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.00
Rot. Bonds15

About 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid

3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid (PubChem CID 10247846) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid.

Molecular Properties

Compound Name3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid
PubChem CID10247846
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid
SMILESCC(C)(C)CCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C20H38O5/c1-19(2,3)13-11-9-7-5-4-6-8-10-12-14-20(25,15-17(21)22)16-18(23)24/h25H,4-16H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyYQXQJCIJDDNCEC-UHFFFAOYSA-N
XLogP5.00
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid?
The IUPAC name of 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid (CID 10247846) is 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid.
What is the SMILES notation for 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid?
The canonical SMILES for 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid is CC(C)(C)CCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid?
The InChIKey is YQXQJCIJDDNCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-19(2,3)13-11-9-7-5-4-6-8-10-12-14-20(25,15-17(21)22)16-18(23)24/h25H,4-16H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid?
3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid has a molecular weight of 358.52 g/mol, XLogP of 5.00, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12,12-dimethyltridecyl)-3-hydroxypentanedioic acid is sourced from PubChem (CID 10247846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).