1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid

C24H30O5 — CID 139828824

IUPAC1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C1C2C2OC1(C1CCCCC1)C1C3C=CC(C3)C21
InChIInChI=1S/C24H30O5/c25-22(26)16-13-9-14(17(16)23(27)28)20-18(13)21-15-10-6-7-11(8-10)19(15)24(20,29-21)12-4-2-1-3-5-12/h6-7,10-21H,1-5,8-9H2,(H,25,26)(H,27,28)
InChIKeyAJLUSRHWDHPQKZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.44
Rot. Bonds3

About 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid

1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid (PubChem CID 139828824) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid
PubChem CID139828824
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C1C2C2OC1(C1CCCCC1)C1C3C=CC(C3)C21
InChIInChI=1S/C24H30O5/c25-22(26)16-13-9-14(17(16)23(27)28)20-18(13)21-15-10-6-7-11(8-10)19(15)24(20,29-21)12-4-2-1-3-5-12/h6-7,10-21H,1-5,8-9H2,(H,25,26)(H,27,28)
InChIKeyAJLUSRHWDHPQKZ-UHFFFAOYSA-N
XLogP3.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid?
The IUPAC name of 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid (CID 139828824) is 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid.
What is the SMILES notation for 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid?
The canonical SMILES for 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid is O=C(O)C1C2CC(C1C(=O)O)C1C2C2OC1(C1CCCCC1)C1C3C=CC(C3)C21.
What is the InChIKey of 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid?
The InChIKey is AJLUSRHWDHPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c25-22(26)16-13-9-14(17(16)23(27)28)20-18(13)21-15-10-6-7-11(8-10)19(15)24(20,29-21)12-4-2-1-3-5-12/h6-7,10-21H,1-5,8-9H2,(H,25,26)(H,27,28).
What are the key properties of 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid?
1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid is sourced from PubChem (CID 139828824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).