dioctyl 2,3-dimethylbut-2-enedioate

C22H40O4 — CID 173381299

IUPACdioctyl 2,3-dimethylbut-2-enedioate
SMILESCCCCCCCCOC(=O)C(C)=C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C22H40O4/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/h5-18H2,1-4H3
InChIKeyNADMNSVROPRIQD-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds16

About dioctyl 2,3-dimethylbut-2-enedioate

dioctyl 2,3-dimethylbut-2-enedioate (PubChem CID 173381299) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is dioctyl 2,3-dimethylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl 2,3-dimethylbut-2-enedioate
PubChem CID173381299
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namedioctyl 2,3-dimethylbut-2-enedioate
SMILESCCCCCCCCOC(=O)C(C)=C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C22H40O4/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/h5-18H2,1-4H3
InChIKeyNADMNSVROPRIQD-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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'}

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Related Compounds

dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
decyl 2,3-dimethylbut-2-enoate
CID 146279966
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
ditridecyl oxalate
CID 18377796
dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
undecyl 3,3-difluoro-2-methylprop-2-enoate
CID 175057000
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
hexyl 2,3-dimethylhex-2-enoate
CID 175495460
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
octyl 3-ethyl-2-methylhex-2-enoate
CID 175495245
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
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of dioctyl 2,3-dimethylbut-2-enedioate?
The IUPAC name of dioctyl 2,3-dimethylbut-2-enedioate (CID 173381299) is dioctyl 2,3-dimethylbut-2-enedioate.
What is the SMILES notation for dioctyl 2,3-dimethylbut-2-enedioate?
The canonical SMILES for dioctyl 2,3-dimethylbut-2-enedioate is CCCCCCCCOC(=O)C(C)=C(C)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2,3-dimethylbut-2-enedioate?
The InChIKey is NADMNSVROPRIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/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/h5-18H2,1-4H3.
What are the key properties of dioctyl 2,3-dimethylbut-2-enedioate?
dioctyl 2,3-dimethylbut-2-enedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2,3-dimethylbut-2-enedioate is sourced from PubChem (CID 173381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).