diethyl 2-nonyl-2-prop-2-enylpropanedioate

C19H34O4 — CID 10496387

IUPACdiethyl 2-nonyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CCCCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6H,2,5,7-16H2,1,3-4H3
InChIKeyNSDPAKXQPXNRPR-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.82
Rot. Bonds14

About diethyl 2-nonyl-2-prop-2-enylpropanedioate

diethyl 2-nonyl-2-prop-2-enylpropanedioate (PubChem CID 10496387) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is diethyl 2-nonyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-nonyl-2-prop-2-enylpropanedioate
PubChem CID10496387
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namediethyl 2-nonyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CCCCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6H,2,5,7-16H2,1,3-4H3
InChIKeyNSDPAKXQPXNRPR-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 diethyl 2-nonyl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-nonyl-2-prop-2-enylpropanedioate (CID 10496387) is diethyl 2-nonyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-nonyl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-nonyl-2-prop-2-enylpropanedioate is C=CCC(CCCCCCCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-nonyl-2-prop-2-enylpropanedioate?
The InChIKey is NSDPAKXQPXNRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6H,2,5,7-16H2,1,3-4H3.
What are the key properties of diethyl 2-nonyl-2-prop-2-enylpropanedioate?
diethyl 2-nonyl-2-prop-2-enylpropanedioate 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 diethyl 2-nonyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10496387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).