dioctyl 2,3-dimethylidenebutanedioate

C22H38O4 — CID 140613144

IUPACdioctyl 2,3-dimethylidenebutanedioate
SMILESC=C(C(=C)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C22H38O4/c1-5-7-9-11-13-15-17-25-21(23)19(3)20(4)22(24)26-18-16-14-12-10-8-6-2/h3-18H2,1-2H3
InChIKeyWRWQVGWJUUROEN-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.91
Rot. Bonds17

About dioctyl 2,3-dimethylidenebutanedioate

dioctyl 2,3-dimethylidenebutanedioate (PubChem CID 140613144) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is dioctyl 2,3-dimethylidenebutanedioate.

Molecular Properties

Compound Namedioctyl 2,3-dimethylidenebutanedioate
PubChem CID140613144
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namedioctyl 2,3-dimethylidenebutanedioate
SMILESC=C(C(=C)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C22H38O4/c1-5-7-9-11-13-15-17-25-21(23)19(3)20(4)22(24)26-18-16-14-12-10-8-6-2/h3-18H2,1-2H3
InChIKeyWRWQVGWJUUROEN-UHFFFAOYSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dioctyl 2,3-dimethylidenebutanedioate 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

1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
ditridecyl oxalate
CID 18377796
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
dodecyl 2-trimethylsilylprop-2-enoate
CID 139634239
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
methane;nonyl 2-methylprop-2-enoate
CID 174847930
tetradecyl 2-chloroprop-2-enoate
CID 54118378
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
tetradecyl 2-sulfanylprop-2-enoate
CID 150466846

Frequently Asked Questions

What is the IUPAC name of dioctyl 2,3-dimethylidenebutanedioate?
The IUPAC name of dioctyl 2,3-dimethylidenebutanedioate (CID 140613144) is dioctyl 2,3-dimethylidenebutanedioate.
What is the SMILES notation for dioctyl 2,3-dimethylidenebutanedioate?
The canonical SMILES for dioctyl 2,3-dimethylidenebutanedioate is C=C(C(=C)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2,3-dimethylidenebutanedioate?
The InChIKey is WRWQVGWJUUROEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-5-7-9-11-13-15-17-25-21(23)19(3)20(4)22(24)26-18-16-14-12-10-8-6-2/h3-18H2,1-2H3.
What are the key properties of dioctyl 2,3-dimethylidenebutanedioate?
dioctyl 2,3-dimethylidenebutanedioate has a molecular weight of 366.54 g/mol, XLogP of 5.91, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2,3-dimethylidenebutanedioate is sourced from PubChem (CID 140613144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).