diethyl 2-undec-10-enylpropanedioate

C18H32O4 — CID 19738367

IUPACdiethyl 2-undec-10-enylpropanedioate
SMILESC=CCCCCCCCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-15-16(17(19)21-5-2)18(20)22-6-3/h4,16H,1,5-15H2,2-3H3
InChIKeyKKQQZZTXMHQSPR-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds14

About diethyl 2-undec-10-enylpropanedioate

diethyl 2-undec-10-enylpropanedioate (PubChem CID 19738367) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is diethyl 2-undec-10-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-undec-10-enylpropanedioate
PubChem CID19738367
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namediethyl 2-undec-10-enylpropanedioate
SMILESC=CCCCCCCCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-15-16(17(19)21-5-2)18(20)22-6-3/h4,16H,1,5-15H2,2-3H3
InChIKeyKKQQZZTXMHQSPR-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
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-undec-10-enylpropanedioate?
The IUPAC name of diethyl 2-undec-10-enylpropanedioate (CID 19738367) is diethyl 2-undec-10-enylpropanedioate.
What is the SMILES notation for diethyl 2-undec-10-enylpropanedioate?
The canonical SMILES for diethyl 2-undec-10-enylpropanedioate is C=CCCCCCCCCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-undec-10-enylpropanedioate?
The InChIKey is KKQQZZTXMHQSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-15-16(17(19)21-5-2)18(20)22-6-3/h4,16H,1,5-15H2,2-3H3.
What are the key properties of diethyl 2-undec-10-enylpropanedioate?
diethyl 2-undec-10-enylpropanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-undec-10-enylpropanedioate is sourced from PubChem (CID 19738367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).