3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione

C21H30O4 — CID 172510918

IUPAC3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C1CCC(C)(O)CC1C1=C(O)C(=O)C(CCCCC)=CC1=O
InChIInChI=1S/C21H30O4/c1-5-6-7-8-14-11-17(22)18(20(24)19(14)23)16-12-21(4,25)10-9-15(16)13(2)3/h11,15-16,24-25H,2,5-10,12H2,1,3-4H3
InChIKeyOPMNMSDTOMTFQN-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.20
Rot. Bonds6

About 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione

3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 172510918) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID172510918
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C1CCC(C)(O)CC1C1=C(O)C(=O)C(CCCCC)=CC1=O
InChIInChI=1S/C21H30O4/c1-5-6-7-8-14-11-17(22)18(20(24)19(14)23)16-12-21(4,25)10-9-15(16)13(2)3/h11,15-16,24-25H,2,5-10,12H2,1,3-4H3
InChIKeyOPMNMSDTOMTFQN-UHFFFAOYSA-N
XLogP4.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 172510918) is 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione is C=C(C)C1CCC(C)(O)CC1C1=C(O)C(=O)C(CCCCC)=CC1=O.
What is the InChIKey of 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OPMNMSDTOMTFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-5-6-7-8-14-11-17(22)18(20(24)19(14)23)16-12-21(4,25)10-9-15(16)13(2)3/h11,15-16,24-25H,2,5-10,12H2,1,3-4H3.
What are the key properties of 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione?
3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 346.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 172510918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).