dibutyl 2,3-di(propan-2-yl)but-2-enedioate

C18H32O4 — CID 123256400

IUPACdibutyl 2,3-di(propan-2-yl)but-2-enedioate
SMILESCCCCOC(=O)C(=C(C(=O)OCCCC)C(C)C)C(C)C
InChIInChI=1S/C18H32O4/c1-7-9-11-21-17(19)15(13(3)4)16(14(5)6)18(20)22-12-10-8-2/h13-14H,7-12H2,1-6H3
InChIKeyKEBSNYCOFSOMOB-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds10

About dibutyl 2,3-di(propan-2-yl)but-2-enedioate

dibutyl 2,3-di(propan-2-yl)but-2-enedioate (PubChem CID 123256400) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is dibutyl 2,3-di(propan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedibutyl 2,3-di(propan-2-yl)but-2-enedioate
PubChem CID123256400
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namedibutyl 2,3-di(propan-2-yl)but-2-enedioate
SMILESCCCCOC(=O)C(=C(C(=O)OCCCC)C(C)C)C(C)C
InChIInChI=1S/C18H32O4/c1-7-9-11-21-17(19)15(13(3)4)16(14(5)6)18(20)22-12-10-8-2/h13-14H,7-12H2,1-6H3
InChIKeyKEBSNYCOFSOMOB-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
CID 88550673
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;dibutyl oxalate
CID 175057200
dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
CID 88549482
dibutyl 2,5-dioxohexanedioate
CID 90415648
2-aminoethyl 2-methylpropanoate;butyl 2-methylpropanoate
CID 159728832
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
ditridecyl oxalate
CID 18377796
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-di(propan-2-yl)but-2-enedioate?
The IUPAC name of dibutyl 2,3-di(propan-2-yl)but-2-enedioate (CID 123256400) is dibutyl 2,3-di(propan-2-yl)but-2-enedioate.
What is the SMILES notation for dibutyl 2,3-di(propan-2-yl)but-2-enedioate?
The canonical SMILES for dibutyl 2,3-di(propan-2-yl)but-2-enedioate is CCCCOC(=O)C(=C(C(=O)OCCCC)C(C)C)C(C)C.
What is the InChIKey of dibutyl 2,3-di(propan-2-yl)but-2-enedioate?
The InChIKey is KEBSNYCOFSOMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-7-9-11-21-17(19)15(13(3)4)16(14(5)6)18(20)22-12-10-8-2/h13-14H,7-12H2,1-6H3.
What are the key properties of dibutyl 2,3-di(propan-2-yl)but-2-enedioate?
dibutyl 2,3-di(propan-2-yl)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 dibutyl 2,3-di(propan-2-yl)but-2-enedioate is sourced from PubChem (CID 123256400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).