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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Related Compounds

8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane
CID 91137531
5-(2-bicyclo[3.2.1]octanyl)pentanoic acid
CID 21325432
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
CID 177495846
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid
CID 87313805
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid
CID 63685758
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388
N-[3-(2-bicyclo[2.2.1]heptanyl)propyl]-2-methylpropan-2-amine
CID 79563092

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).