bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate

C26H40O6 — CID 87087693

IUPACbis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
SMILESC=C(CC(CC)CCCC)C(=O)OC(=O)/C=C\C(=O)OC(=O)C(=C)CC(CC)CCCC
InChIInChI=1S/C26H40O6/c1-7-11-13-21(9-3)17-19(5)25(29)31-23(27)15-16-24(28)32-26(30)20(6)18-22(10-4)14-12-8-2/h15-16,21-22H,5-14,17-18H2,1-4H3/b16-15-
InChIKeyOHPWCUXBXLZOJV-NXVVXOECSA-N
MW448.60 g/mol
LogP6.01
Rot. Bonds16

About bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate

bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate (PubChem CID 87087693) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
PubChem CID87087693
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Namebis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
SMILESC=C(CC(CC)CCCC)C(=O)OC(=O)/C=C\C(=O)OC(=O)C(=C)CC(CC)CCCC
InChIInChI=1S/C26H40O6/c1-7-11-13-21(9-3)17-19(5)25(29)31-23(27)15-16-24(28)32-26(30)20(6)18-22(10-4)14-12-8-2/h15-16,21-22H,5-14,17-18H2,1-4H3/b16-15-
InChIKeyOHPWCUXBXLZOJV-NXVVXOECSA-N
XLogP6.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid
CID 88764212
2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate
CID 91159150
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
methyl 4-ethyl-2-oxooctanoate
CID 87175100
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
3-ethylheptaneperoxoic acid
CID 54542102
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
methyl 4-ethyl-2-methylidenehexanoate
CID 126640126
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086

Frequently Asked Questions

What is the IUPAC name of bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate?
The IUPAC name of bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate (CID 87087693) is bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate is C=C(CC(CC)CCCC)C(=O)OC(=O)/C=C\C(=O)OC(=O)C(=C)CC(CC)CCCC.
What is the InChIKey of bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate?
The InChIKey is OHPWCUXBXLZOJV-NXVVXOECSA-N. The full InChI is InChI=1S/C26H40O6/c1-7-11-13-21(9-3)17-19(5)25(29)31-23(27)15-16-24(28)32-26(30)20(6)18-22(10-4)14-12-8-2/h15-16,21-22H,5-14,17-18H2,1-4H3/b16-15-.
What are the key properties of bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate?
bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate has a molecular weight of 448.60 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87087693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).