(E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid

C20H30O4 — CID 162894903

IUPAC(E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid
SMILESCC(C)=CCC[C@@H](CCC/C(C)=C/CCC1=CC(=O)OC1)C(=O)O
InChIInChI=1S/C20H30O4/c1-15(2)7-4-11-18(20(22)23)12-6-9-16(3)8-5-10-17-13-19(21)24-14-17/h7-8,13,18H,4-6,9-12,14H2,1-3H3,(H,22,23)/b16-8+/t18-/m0/s1
InChIKeyLLMRKBRNUSCSLE-WHMKARLCSA-N
MW334.46 g/mol
LogP4.81
Rot. Bonds11

About (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid

(E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid (PubChem CID 162894903) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid.

Molecular Properties

Compound Name(E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid
PubChem CID162894903
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid
SMILESCC(C)=CCC[C@@H](CCC/C(C)=C/CCC1=CC(=O)OC1)C(=O)O
InChIInChI=1S/C20H30O4/c1-15(2)7-4-11-18(20(22)23)12-6-9-16(3)8-5-10-17-13-19(21)24-14-17/h7-8,13,18H,4-6,9-12,14H2,1-3H3,(H,22,23)/b16-8+/t18-/m0/s1
InChIKeyLLMRKBRNUSCSLE-WHMKARLCSA-N
XLogP4.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
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 (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid?
The IUPAC name of (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid (CID 162894903) is (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid.
What is the SMILES notation for (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid?
The canonical SMILES for (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid is CC(C)=CCC[C@@H](CCC/C(C)=C/CCC1=CC(=O)OC1)C(=O)O.
What is the InChIKey of (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid?
The InChIKey is LLMRKBRNUSCSLE-WHMKARLCSA-N. The full InChI is InChI=1S/C20H30O4/c1-15(2)7-4-11-18(20(22)23)12-6-9-16(3)8-5-10-17-13-19(21)24-14-17/h7-8,13,18H,4-6,9-12,14H2,1-3H3,(H,22,23)/b16-8+/t18-/m0/s1.
What are the key properties of (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid?
(E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-6-methyl-2-(4-methylpent-3-enyl)-9-(5-oxo-2H-furan-3-yl)non-6-enoic acid is sourced from PubChem (CID 162894903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).