4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate

C15H26O4 — CID 91694457

IUPAC4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C15H26O4/c1-4-5-6-11-18-14(16)9-10-15(17)19-12-7-8-13(2)3/h4,13H,1,5-12H2,2-3H3
InChIKeyFSWBYSGFMLXPJX-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds11

About 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate

4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate (PubChem CID 91694457) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate
PubChem CID91694457
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C15H26O4/c1-4-5-6-11-18-14(16)9-10-15(17)19-12-7-8-13(2)3/h4,13H,1,5-12H2,2-3H3
InChIKeyFSWBYSGFMLXPJX-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate?
The IUPAC name of 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate (CID 91694457) is 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate.
What is the SMILES notation for 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate?
The canonical SMILES for 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OCCCC(C)C.
What is the InChIKey of 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate?
The InChIKey is FSWBYSGFMLXPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-5-6-11-18-14(16)9-10-15(17)19-12-7-8-13(2)3/h4,13H,1,5-12H2,2-3H3.
What are the key properties of 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate?
4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylpentyl) 1-O-pent-4-enyl butanedioate is sourced from PubChem (CID 91694457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).