2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid

C23H40O5 — CID 14834720

IUPAC2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(CCCCCCCCC1CC(O)(CC(=O)O)CC(=O)O1)C1CCCCC1
InChIInChI=1S/C23H40O5/c1-18(19-12-8-6-9-13-19)11-7-4-2-3-5-10-14-20-15-23(27,16-21(24)25)17-22(26)28-20/h18-20,27H,2-17H2,1H3,(H,24,25)
InChIKeyVKWKGWPLUJVBDM-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.24
Rot. Bonds12

About 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 14834720) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID14834720
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(CCCCCCCCC1CC(O)(CC(=O)O)CC(=O)O1)C1CCCCC1
InChIInChI=1S/C23H40O5/c1-18(19-12-8-6-9-13-19)11-7-4-2-3-5-10-14-20-15-23(27,16-21(24)25)17-22(26)28-20/h18-20,27H,2-17H2,1H3,(H,24,25)
InChIKeyVKWKGWPLUJVBDM-UHFFFAOYSA-N
XLogP5.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
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 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 14834720) is 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid is CC(CCCCCCCCC1CC(O)(CC(=O)O)CC(=O)O1)C1CCCCC1.
What is the InChIKey of 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is VKWKGWPLUJVBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O5/c1-18(19-12-8-6-9-13-19)11-7-4-2-3-5-10-14-20-15-23(27,16-21(24)25)17-22(26)28-20/h18-20,27H,2-17H2,1H3,(H,24,25).
What are the key properties of 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 396.57 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-cyclohexyldecyl)-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 14834720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).