3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid

C23H40O5 — CID 70477145

IUPAC3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid
SMILESO=C(O)CC(O)(CCCCCCCCCCCC1CC2CCC1C2)CC(=O)O
InChIInChI=1S/C23H40O5/c24-21(25)16-23(28,17-22(26)27)13-9-7-5-3-1-2-4-6-8-10-19-14-18-11-12-20(19)15-18/h18-20,28H,1-17H2,(H,24,25)(H,26,27)
InChIKeyDZXDLDYVFCQYCC-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.39
Rot. Bonds16

About 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid

3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid (PubChem CID 70477145) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid.

Molecular Properties

Compound Name3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid
PubChem CID70477145
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid
SMILESO=C(O)CC(O)(CCCCCCCCCCCC1CC2CCC1C2)CC(=O)O
InChIInChI=1S/C23H40O5/c24-21(25)16-23(28,17-22(26)27)13-9-7-5-3-1-2-4-6-8-10-19-14-18-11-12-20(19)15-18/h18-20,28H,1-17H2,(H,24,25)(H,26,27)
InChIKeyDZXDLDYVFCQYCC-UHFFFAOYSA-N
XLogP5.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.39
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-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid?
The IUPAC name of 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid (CID 70477145) is 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid.
What is the SMILES notation for 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid?
The canonical SMILES for 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid is O=C(O)CC(O)(CCCCCCCCCCCC1CC2CCC1C2)CC(=O)O.
What is the InChIKey of 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid?
The InChIKey is DZXDLDYVFCQYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O5/c24-21(25)16-23(28,17-22(26)27)13-9-7-5-3-1-2-4-6-8-10-19-14-18-11-12-20(19)15-18/h18-20,28H,1-17H2,(H,24,25)(H,26,27).
What are the key properties of 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid?
3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid has a molecular weight of 396.57 g/mol, XLogP of 5.39, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid is sourced from PubChem (CID 70477145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).