dioctyl 2-cyclopentylpropanedioate

C24H44O4 — CID 18380101

IUPACdioctyl 2-cyclopentylpropanedioate
SMILESCCCCCCCCOC(=O)C(C(=O)OCCCCCCCC)C1CCCC1
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-15-19-27-23(25)22(21-17-13-14-18-21)24(26)28-20-16-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeySRRRRZVEEQGMHI-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.60
Rot. Bonds17

About dioctyl 2-cyclopentylpropanedioate

dioctyl 2-cyclopentylpropanedioate (PubChem CID 18380101) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is dioctyl 2-cyclopentylpropanedioate.

Molecular Properties

Compound Namedioctyl 2-cyclopentylpropanedioate
PubChem CID18380101
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namedioctyl 2-cyclopentylpropanedioate
SMILESCCCCCCCCOC(=O)C(C(=O)OCCCCCCCC)C1CCCC1
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-15-19-27-23(25)22(21-17-13-14-18-21)24(26)28-20-16-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeySRRRRZVEEQGMHI-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of dioctyl 2-cyclopentylpropanedioate?
The IUPAC name of dioctyl 2-cyclopentylpropanedioate (CID 18380101) is dioctyl 2-cyclopentylpropanedioate.
What is the SMILES notation for dioctyl 2-cyclopentylpropanedioate?
The canonical SMILES for dioctyl 2-cyclopentylpropanedioate is CCCCCCCCOC(=O)C(C(=O)OCCCCCCCC)C1CCCC1.
What is the InChIKey of dioctyl 2-cyclopentylpropanedioate?
The InChIKey is SRRRRZVEEQGMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-11-15-19-27-23(25)22(21-17-13-14-18-21)24(26)28-20-16-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of dioctyl 2-cyclopentylpropanedioate?
dioctyl 2-cyclopentylpropanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.60, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-cyclopentylpropanedioate is sourced from PubChem (CID 18380101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).