6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid

C21H34O4 — CID 169192298

IUPAC6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid
SMILESC=CCCC(=O)OC(CC(CCC(C)CCC=C)CC(=O)O)C(=C)C
InChIInChI=1S/C21H34O4/c1-6-8-10-17(5)12-13-18(15-20(22)23)14-19(16(3)4)25-21(24)11-9-7-2/h6-7,17-19H,1-3,8-15H2,4-5H3,(H,22,23)
InChIKeyKHYBLEWQXLQXJN-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.30
Rot. Bonds15

About 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid

6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid (PubChem CID 169192298) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid.

Molecular Properties

Compound Name6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid
PubChem CID169192298
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid
SMILESC=CCCC(=O)OC(CC(CCC(C)CCC=C)CC(=O)O)C(=C)C
InChIInChI=1S/C21H34O4/c1-6-8-10-17(5)12-13-18(15-20(22)23)14-19(16(3)4)25-21(24)11-9-7-2/h6-7,17-19H,1-3,8-15H2,4-5H3,(H,22,23)
InChIKeyKHYBLEWQXLQXJN-UHFFFAOYSA-N
XLogP5.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid 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 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid?
The IUPAC name of 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid (CID 169192298) is 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid.
What is the SMILES notation for 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid?
The canonical SMILES for 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid is C=CCCC(=O)OC(CC(CCC(C)CCC=C)CC(=O)O)C(=C)C.
What is the InChIKey of 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid?
The InChIKey is KHYBLEWQXLQXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-6-8-10-17(5)12-13-18(15-20(22)23)14-19(16(3)4)25-21(24)11-9-7-2/h6-7,17-19H,1-3,8-15H2,4-5H3,(H,22,23).
What are the key properties of 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid?
6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.30, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid is sourced from PubChem (CID 169192298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).