diethyl 2-(5-cyclopentylhexyl)propanedioate

C18H32O4 — CID 70540896

IUPACdiethyl 2-(5-cyclopentylhexyl)propanedioate
SMILESCCOC(=O)C(CCCCC(C)C1CCCC1)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-4-21-17(19)16(18(20)22-5-2)13-9-6-10-14(3)15-11-7-8-12-15/h14-16H,4-13H2,1-3H3
InChIKeyYOOZREYDQNVLQZ-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.12
Rot. Bonds10

About diethyl 2-(5-cyclopentylhexyl)propanedioate

diethyl 2-(5-cyclopentylhexyl)propanedioate (PubChem CID 70540896) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is diethyl 2-(5-cyclopentylhexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-cyclopentylhexyl)propanedioate
PubChem CID70540896
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namediethyl 2-(5-cyclopentylhexyl)propanedioate
SMILESCCOC(=O)C(CCCCC(C)C1CCCC1)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-4-21-17(19)16(18(20)22-5-2)13-9-6-10-14(3)15-11-7-8-12-15/h14-16H,4-13H2,1-3H3
InChIKeyYOOZREYDQNVLQZ-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyclopentylpropanoate
CID 10654733
1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
CID 174749012
1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
CID 174872844
butane;pentan-2-ylcyclohexane
CID 143682251
ethane;pentan-2-ylcyclohexane
CID 143225886
5-cyclopentylhexanoic acid
CID 69016722
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate
CID 118595668
4-cyclopentylpentanal;ethyl 4-cyclopentylpentanoate
CID 162169396
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
7-methyloctan-2-ylcyclohexane
CID 54518526
ethyl 2-acetyl-5-cyclohexylpentanoate
CID 18370639

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-cyclopentylhexyl)propanedioate?
The IUPAC name of diethyl 2-(5-cyclopentylhexyl)propanedioate (CID 70540896) is diethyl 2-(5-cyclopentylhexyl)propanedioate.
What is the SMILES notation for diethyl 2-(5-cyclopentylhexyl)propanedioate?
The canonical SMILES for diethyl 2-(5-cyclopentylhexyl)propanedioate is CCOC(=O)C(CCCCC(C)C1CCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-cyclopentylhexyl)propanedioate?
The InChIKey is YOOZREYDQNVLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-21-17(19)16(18(20)22-5-2)13-9-6-10-14(3)15-11-7-8-12-15/h14-16H,4-13H2,1-3H3.
What are the key properties of diethyl 2-(5-cyclopentylhexyl)propanedioate?
diethyl 2-(5-cyclopentylhexyl)propanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-cyclopentylhexyl)propanedioate is sourced from PubChem (CID 70540896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).