bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate

C18H32O4 — CID 88548732

IUPACbis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate
SMILESCC(C)COC(=O)/C(=C(\C(=O)OCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C18H32O4/c1-11(2)9-21-17(19)15(13(5)6)16(14(7)8)18(20)22-10-12(3)4/h11-14H,9-10H2,1-8H3/b16-15-
InChIKeyUHMZVDDHYUDDHC-NXVVXOECSA-N
MW312.45 g/mol
LogP3.99
Rot. Bonds8

About bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate

bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate (PubChem CID 88548732) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate
PubChem CID88548732
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namebis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate
SMILESCC(C)COC(=O)/C(=C(\C(=O)OCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C18H32O4/c1-11(2)9-21-17(19)15(13(5)6)16(14(7)8)18(20)22-10-12(3)4/h11-14H,9-10H2,1-8H3/b16-15-
InChIKeyUHMZVDDHYUDDHC-NXVVXOECSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate?
The IUPAC name of bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate (CID 88548732) is bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate is CC(C)COC(=O)/C(=C(\C(=O)OCC(C)C)C(C)C)C(C)C.
What is the InChIKey of bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate?
The InChIKey is UHMZVDDHYUDDHC-NXVVXOECSA-N. The full InChI is InChI=1S/C18H32O4/c1-11(2)9-21-17(19)15(13(5)6)16(14(7)8)18(20)22-10-12(3)4/h11-14H,9-10H2,1-8H3/b16-15-.
What are the key properties of bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate?
bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate has a molecular weight of 312.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (Z)-2,3-di(propan-2-yl)but-2-enedioate is sourced from PubChem (CID 88548732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).