bis(oct-2-en-2-yl) (E)-but-2-enedioate

C20H32O4 — CID 139691536

IUPACbis(oct-2-en-2-yl) (E)-but-2-enedioate
SMILESCCCCCC=C(C)OC(=O)/C=C/C(=O)OC(C)=CCCCCC
InChIInChI=1S/C20H32O4/c1-5-7-9-11-13-17(3)23-19(21)15-16-20(22)24-18(4)14-12-10-8-6-2/h13-16H,5-12H2,1-4H3/b16-15+,17-13?,18-14?
InChIKeyYAVCOZXRRYDSLK-XUOUTRKSSA-N
MW336.47 g/mol
LogP5.60
Rot. Bonds12

About bis(oct-2-en-2-yl) (E)-but-2-enedioate

bis(oct-2-en-2-yl) (E)-but-2-enedioate (PubChem CID 139691536) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is bis(oct-2-en-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(oct-2-en-2-yl) (E)-but-2-enedioate
PubChem CID139691536
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namebis(oct-2-en-2-yl) (E)-but-2-enedioate
SMILESCCCCCC=C(C)OC(=O)/C=C/C(=O)OC(C)=CCCCCC
InChIInChI=1S/C20H32O4/c1-5-7-9-11-13-17(3)23-19(21)15-16-20(22)24-18(4)14-12-10-8-6-2/h13-16H,5-12H2,1-4H3/b16-15+,17-13?,18-14?
InChIKeyYAVCOZXRRYDSLK-XUOUTRKSSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-oct-2-en-2-yl] prop-2-enoate
CID 50900903
(E)-2-[(E)-pentadec-2-en-2-yl]oxypentadec-2-ene
CID 90470665
undec-2-enoyl undec-2-enoate
CID 54428963
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
N,2-dimethylundec-2-enamide
CID 4562078
(Z)-3-methylnon-3-en-2-one
CID 98567788
dihexadecanoyl but-2-enedioate
CID 90876992
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
trimethyl-[(Z)-oct-2-en-2-yl]oxysilane
CID 11275679
(E)-3-methylnon-3-ene
CID 5364647
ethyl (2E,4E)-4-methylnona-2,4-dienoate
CID 121007726
2-acetyloxyhexadec-2-enoic acid
CID 161169864

Frequently Asked Questions

What is the IUPAC name of bis(oct-2-en-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(oct-2-en-2-yl) (E)-but-2-enedioate (CID 139691536) is bis(oct-2-en-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(oct-2-en-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(oct-2-en-2-yl) (E)-but-2-enedioate is CCCCCC=C(C)OC(=O)/C=C/C(=O)OC(C)=CCCCCC.
What is the InChIKey of bis(oct-2-en-2-yl) (E)-but-2-enedioate?
The InChIKey is YAVCOZXRRYDSLK-XUOUTRKSSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-7-9-11-13-17(3)23-19(21)15-16-20(22)24-18(4)14-12-10-8-6-2/h13-16H,5-12H2,1-4H3/b16-15+,17-13?,18-14?.
What are the key properties of bis(oct-2-en-2-yl) (E)-but-2-enedioate?
bis(oct-2-en-2-yl) (E)-but-2-enedioate has a molecular weight of 336.47 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oct-2-en-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 139691536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).