10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate

C20H36O4 — CID 91728689

IUPAC10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate
SMILESC=CCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C20H36O4/c1-4-5-16-23-19(21)14-10-8-6-7-9-11-15-20(22)24-17-12-13-18(2)3/h4,18H,1,5-17H2,2-3H3
InChIKeyWZPJASHKSZBULY-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.21
Rot. Bonds16

About 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate

10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate (PubChem CID 91728689) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate.

Molecular Properties

Compound Name10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate
PubChem CID91728689
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate
SMILESC=CCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C20H36O4/c1-4-5-16-23-19(21)14-10-8-6-7-9-11-15-20(22)24-17-12-13-18(2)3/h4,18H,1,5-17H2,2-3H3
InChIKeyWZPJASHKSZBULY-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.21
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 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate?
The IUPAC name of 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate (CID 91728689) is 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate.
What is the SMILES notation for 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate?
The canonical SMILES for 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate is C=CCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate?
The InChIKey is WZPJASHKSZBULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-16-23-19(21)14-10-8-6-7-9-11-15-20(22)24-17-12-13-18(2)3/h4,18H,1,5-17H2,2-3H3.
What are the key properties of 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate?
10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-but-3-enyl 1-O-(4-methylpentyl) decanedioate is sourced from PubChem (CID 91728689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).