2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid

C20H26O6 — CID 73197366

IUPAC2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
SMILESCC(C)=CCCC(=CCCC(=CCCC1=CCOC1=O)C(=O)O)C(=O)O
InChIInChI=1S/C20H26O6/c1-14(2)6-3-7-15(18(21)22)8-4-9-16(19(23)24)10-5-11-17-12-13-26-20(17)25/h6,8,10,12H,3-5,7,9,11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPNULYALODGNHHJ-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.80
Rot. Bonds11

About 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid

2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid (PubChem CID 73197366) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid.

Molecular Properties

Compound Name2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
PubChem CID73197366
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
SMILESCC(C)=CCCC(=CCCC(=CCCC1=CCOC1=O)C(=O)O)C(=O)O
InChIInChI=1S/C20H26O6/c1-14(2)6-3-7-15(18(21)22)8-4-9-16(19(23)24)10-5-11-17-12-13-26-20(17)25/h6,8,10,12H,3-5,7,9,11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPNULYALODGNHHJ-UHFFFAOYSA-N
XLogP3.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid?
The IUPAC name of 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid (CID 73197366) is 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid.
What is the SMILES notation for 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid?
The canonical SMILES for 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid is CC(C)=CCCC(=CCCC(=CCCC1=CCOC1=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid?
The InChIKey is PNULYALODGNHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-14(2)6-3-7-15(18(21)22)8-4-9-16(19(23)24)10-5-11-17-12-13-26-20(17)25/h6,8,10,12H,3-5,7,9,11,13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid?
2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid has a molecular weight of 362.42 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid is sourced from PubChem (CID 73197366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).