5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid

C18H26O9 — CID 18369780

IUPAC5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid
SMILESC=C(CCCC(=O)O)C(=O)OCCOCCOC(=O)C(=C)CCCC(=O)O
InChIInChI=1S/C18H26O9/c1-13(5-3-7-15(19)20)17(23)26-11-9-25-10-12-27-18(24)14(2)6-4-8-16(21)22/h1-12H2,(H,19,20)(H,21,22)
InChIKeyVIWSJZGNBVQXOW-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.71
Rot. Bonds16

About 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid

5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid (PubChem CID 18369780) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid.

Molecular Properties

Compound Name5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid
PubChem CID18369780
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid
SMILESC=C(CCCC(=O)O)C(=O)OCCOCCOC(=O)C(=C)CCCC(=O)O
InChIInChI=1S/C18H26O9/c1-13(5-3-7-15(19)20)17(23)26-11-9-25-10-12-27-18(24)14(2)6-4-8-16(21)22/h1-12H2,(H,19,20)(H,21,22)
InChIKeyVIWSJZGNBVQXOW-UHFFFAOYSA-N
XLogP1.71
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid?
The IUPAC name of 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid (CID 18369780) is 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid.
What is the SMILES notation for 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid?
The canonical SMILES for 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid is C=C(CCCC(=O)O)C(=O)OCCOCCOC(=O)C(=C)CCCC(=O)O.
What is the InChIKey of 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid?
The InChIKey is VIWSJZGNBVQXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O9/c1-13(5-3-7-15(19)20)17(23)26-11-9-25-10-12-27-18(24)14(2)6-4-8-16(21)22/h1-12H2,(H,19,20)(H,21,22).
What are the key properties of 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid?
5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid has a molecular weight of 386.40 g/mol, XLogP of 1.71, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(5-carboxy-2-methylidenepentanoyl)oxyethoxy]ethoxycarbonyl]hex-5-enoic acid is sourced from PubChem (CID 18369780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).