diethyl 2-octadec-9-en-2-ylpropanedioate

C25H46O4 — CID 54244861

IUPACdiethyl 2-octadec-9-en-2-ylpropanedioate
SMILESCCCCCCCCC=CCCCCCCC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H46O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(4)23(24(26)28-6-2)25(27)29-7-3/h14-15,22-23H,5-13,16-21H2,1-4H3
InChIKeyQSNVJINORDVVTF-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.01
Rot. Bonds19

About diethyl 2-octadec-9-en-2-ylpropanedioate

diethyl 2-octadec-9-en-2-ylpropanedioate (PubChem CID 54244861) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is diethyl 2-octadec-9-en-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-octadec-9-en-2-ylpropanedioate
PubChem CID54244861
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namediethyl 2-octadec-9-en-2-ylpropanedioate
SMILESCCCCCCCCC=CCCCCCCC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H46O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(4)23(24(26)28-6-2)25(27)29-7-3/h14-15,22-23H,5-13,16-21H2,1-4H3
InChIKeyQSNVJINORDVVTF-UHFFFAOYSA-N
XLogP7.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.01
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'}

Analyze diethyl 2-octadec-9-en-2-ylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-icosan-2-yldocos-13-enamide
CID 175222534
diethyl 2-(4-methylundecan-2-yl)propanedioate
CID 118536078
ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
CID 163211711
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
ethyl 2-propyloctadec-5-enoate
CID 91292288
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
ethyl 2-propyltetradec-5-enoate
CID 154049027
(E)-2-methyloctadec-9-enamide
CID 19371032
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
heptatriaconta-6,28-dien-19-amine
CID 123539967
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392
ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362

Frequently Asked Questions

What is the IUPAC name of diethyl 2-octadec-9-en-2-ylpropanedioate?
The IUPAC name of diethyl 2-octadec-9-en-2-ylpropanedioate (CID 54244861) is diethyl 2-octadec-9-en-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-octadec-9-en-2-ylpropanedioate?
The canonical SMILES for diethyl 2-octadec-9-en-2-ylpropanedioate is CCCCCCCCC=CCCCCCCC(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-octadec-9-en-2-ylpropanedioate?
The InChIKey is QSNVJINORDVVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(4)23(24(26)28-6-2)25(27)29-7-3/h14-15,22-23H,5-13,16-21H2,1-4H3.
What are the key properties of diethyl 2-octadec-9-en-2-ylpropanedioate?
diethyl 2-octadec-9-en-2-ylpropanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.01, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-octadec-9-en-2-ylpropanedioate is sourced from PubChem (CID 54244861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).