dipentyl 2-prop-2-enyl-2-propylpropanedioate

C19H34O4 — CID 171777588

IUPACdipentyl 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCCCCC)C(=O)OCCCCC
InChIInChI=1S/C19H34O4/c1-5-9-11-15-22-17(20)19(13-7-3,14-8-4)18(21)23-16-12-10-6-2/h7H,3,5-6,8-16H2,1-2,4H3
InChIKeyPASNYZIOXIIJRE-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.82
Rot. Bonds14

About dipentyl 2-prop-2-enyl-2-propylpropanedioate

dipentyl 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777588) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is dipentyl 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namedipentyl 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777588
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namedipentyl 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCCCCC)C(=O)OCCCCC
InChIInChI=1S/C19H34O4/c1-5-9-11-15-22-17(20)19(13-7-3,14-8-4)18(21)23-16-12-10-6-2/h7H,3,5-6,8-16H2,1-2,4H3
InChIKeyPASNYZIOXIIJRE-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.82
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipentyl 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of dipentyl 2-prop-2-enyl-2-propylpropanedioate (CID 171777588) is dipentyl 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for dipentyl 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for dipentyl 2-prop-2-enyl-2-propylpropanedioate is C=CCC(CCC)(C(=O)OCCCCC)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is PASNYZIOXIIJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-9-11-15-22-17(20)19(13-7-3,14-8-4)18(21)23-16-12-10-6-2/h7H,3,5-6,8-16H2,1-2,4H3.
What are the key properties of dipentyl 2-prop-2-enyl-2-propylpropanedioate?
dipentyl 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).