ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate

C24H34O4 — CID 163016024

IUPACethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
SMILESCCCCCc1c2c(cc(O)c1C(=O)OCC)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C24H34O4/c1-6-8-9-12-19-18-13-15-24(5,14-10-11-17(3)4)28-21(18)16-20(25)22(19)23(26)27-7-2/h11,13,15-16,25H,6-10,12,14H2,1-5H3
InChIKeyYGAIMMZUHKEBLV-UHFFFAOYSA-N
MW386.53 g/mol
LogP6.21
Rot. Bonds9

About ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate

ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate (PubChem CID 163016024) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
PubChem CID163016024
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Nameethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
SMILESCCCCCc1c2c(cc(O)c1C(=O)OCC)OC(C)(CCC=C(C)C)C=C2
InChIInChI=1S/C24H34O4/c1-6-8-9-12-19-18-13-15-24(5,14-10-11-17(3)4)28-21(18)16-20(25)22(19)23(26)27-7-2/h11,13,15-16,25H,6-10,12,14H2,1-5H3
InChIKeyYGAIMMZUHKEBLV-UHFFFAOYSA-N
XLogP6.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate 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 ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate?
The IUPAC name of ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate (CID 163016024) is ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate is CCCCCc1c2c(cc(O)c1C(=O)OCC)OC(C)(CCC=C(C)C)C=C2.
What is the InChIKey of ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate?
The InChIKey is YGAIMMZUHKEBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-6-8-9-12-19-18-13-15-24(5,14-10-11-17(3)4)28-21(18)16-20(25)22(19)23(26)27-7-2/h11,13,15-16,25H,6-10,12,14H2,1-5H3.
What are the key properties of ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate?
ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate is sourced from PubChem (CID 163016024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).