5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate

C17H28O4 — CID 91695120

IUPAC5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OC(C)C1CCCC1
InChIInChI=1S/C17H28O4/c1-13(2)11-12-20-16(18)9-6-10-17(19)21-14(3)15-7-4-5-8-15/h11,14-15H,4-10,12H2,1-3H3
InChIKeyHBXFNNBKRQXCHB-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds8

About 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate

5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91695120) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91695120
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OC(C)C1CCCC1
InChIInChI=1S/C17H28O4/c1-13(2)11-12-20-16(18)9-6-10-17(19)21-14(3)15-7-4-5-8-15/h11,14-15H,4-10,12H2,1-3H3
InChIKeyHBXFNNBKRQXCHB-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91695120) is 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OC(C)C1CCCC1.
What is the InChIKey of 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is HBXFNNBKRQXCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(2)11-12-20-16(18)9-6-10-17(19)21-14(3)15-7-4-5-8-15/h11,14-15H,4-10,12H2,1-3H3.
What are the key properties of 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-cyclopentylethyl) 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91695120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).