1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate

C11H18O4 — CID 6420317

IUPAC1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCC(C)C
InChIInChI=1S/C11H18O4/c1-4-7-14-10(12)11(13)15-8-5-6-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyKNJWSMNHPKJEFT-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate

1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate (PubChem CID 6420317) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate
PubChem CID6420317
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCC(C)C
InChIInChI=1S/C11H18O4/c1-4-7-14-10(12)11(13)15-8-5-6-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyKNJWSMNHPKJEFT-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate?
The IUPAC name of 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate (CID 6420317) is 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate.
What is the SMILES notation for 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate?
The canonical SMILES for 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate is C=CCOC(=O)C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate?
The InChIKey is KNJWSMNHPKJEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-14-10(12)11(13)15-8-5-6-9(2)3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate?
1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 2-O-prop-2-enyl oxalate is sourced from PubChem (CID 6420317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).