dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate

C18H32O4 — CID 123952538

IUPACdipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
SMILESCCCOC(=O)C(CC(C)C)=C(CC(C)C)C(=O)OCCC
InChIInChI=1S/C18H32O4/c1-7-9-21-17(19)15(11-13(3)4)16(12-14(5)6)18(20)22-10-8-2/h13-14H,7-12H2,1-6H3
InChIKeyOIAZSEZFLMMGFA-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds10

About dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate

dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate (PubChem CID 123952538) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate.

Molecular Properties

Compound Namedipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
PubChem CID123952538
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namedipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
SMILESCCCOC(=O)C(CC(C)C)=C(CC(C)C)C(=O)OCCC
InChIInChI=1S/C18H32O4/c1-7-9-21-17(19)15(11-13(3)4)16(12-14(5)6)18(20)22-10-8-2/h13-14H,7-12H2,1-6H3
InChIKeyOIAZSEZFLMMGFA-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123645482
dipropyl (Z)-2-methyl-3-(2-methylpropyl)but-2-enedioate
CID 88549607
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
CID 88549482
bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
CID 174863157
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
dipropyl (Z)-2-ethyl-3-propylbut-2-enedioate
CID 88549132
propyl 2-(chloromethylidene)-3-methylbutanoate
CID 173321459
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999

Frequently Asked Questions

What is the IUPAC name of dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate?
The IUPAC name of dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate (CID 123952538) is dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate.
What is the SMILES notation for dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate?
The canonical SMILES for dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate is CCCOC(=O)C(CC(C)C)=C(CC(C)C)C(=O)OCCC.
What is the InChIKey of dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate?
The InChIKey is OIAZSEZFLMMGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-7-9-21-17(19)15(11-13(3)4)16(12-14(5)6)18(20)22-10-8-2/h13-14H,7-12H2,1-6H3.
What are the key properties of dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate?
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate has a molecular weight of 312.45 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate is sourced from PubChem (CID 123952538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).