20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one

C22H38O2 — CID 67313731

IUPAC20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one
SMILESCC1C=CCCCCCCCCCCC=CC(C)CC(O)C(=O)C1
InChIInChI=1S/C22H38O2/c1-19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(2)18-22(24)21(23)17-19/h13-16,19-21,23H,3-12,17-18H2,1-2H3
InChIKeyYECJMGUBSVVZFK-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.00
Rot. Bonds

About 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one

20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one (PubChem CID 67313731) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one.

Molecular Properties

Compound Name20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one
PubChem CID67313731
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one
SMILESCC1C=CCCCCCCCCCCC=CC(C)CC(O)C(=O)C1
InChIInChI=1S/C22H38O2/c1-19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(2)18-22(24)21(23)17-19/h13-16,19-21,23H,3-12,17-18H2,1-2H3
InChIKeyYECJMGUBSVVZFK-UHFFFAOYSA-N
XLogP6.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one?
The IUPAC name of 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one (CID 67313731) is 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one.
What is the SMILES notation for 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one?
The canonical SMILES for 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one is CC1C=CCCCCCCCCCCC=CC(C)CC(O)C(=O)C1.
What is the InChIKey of 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one?
The InChIKey is YECJMGUBSVVZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(2)18-22(24)21(23)17-19/h13-16,19-21,23H,3-12,17-18H2,1-2H3.
What are the key properties of 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one?
20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one has a molecular weight of 334.54 g/mol, XLogP of 6.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one is sourced from PubChem (CID 67313731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).