bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate

C22H36O4 — CID 88674381

IUPACbis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate
SMILESC=CC(OC(=O)/C=C/C(=O)OC(C=C)C(C)CC(C)C)C(C)CC(C)C
InChIInChI=1S/C22H36O4/c1-9-19(17(7)13-15(3)4)25-21(23)11-12-22(24)26-20(10-2)18(8)14-16(5)6/h9-12,15-20H,1-2,13-14H2,3-8H3/b12-11+
InChIKeyVOAQUZRPDZIZAN-VAWYXSNFSA-N
MW364.53 g/mol
LogP5.10
Rot. Bonds12

About bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate

bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate (PubChem CID 88674381) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate
PubChem CID88674381
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namebis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate
SMILESC=CC(OC(=O)/C=C/C(=O)OC(C=C)C(C)CC(C)C)C(C)CC(C)C
InChIInChI=1S/C22H36O4/c1-9-19(17(7)13-15(3)4)25-21(23)11-12-22(24)26-20(10-2)18(8)14-16(5)6/h9-12,15-20H,1-2,13-14H2,3-8H3/b12-11+
InChIKeyVOAQUZRPDZIZAN-VAWYXSNFSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011
bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
CID 87098165
methyl [(3S)-5-methylhex-1-en-3-yl] carbonate
CID 102073385
[(3S)-5-methylhex-1-en-3-yl] carbamate
CID 160680423
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671
(7-ethyl-2-methylundecan-4-yl) prop-2-enoate
CID 23496546
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
5-methylhex-1-en-3-yl 2,2-dichloroacetate
CID 102323553
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
CID 87592906
CID 87592906
methyl 2-ethenyl-4-methylpentanoate
CID 143585264
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
CID 5385496

Frequently Asked Questions

What is the IUPAC name of bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate?
The IUPAC name of bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate (CID 88674381) is bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate is C=CC(OC(=O)/C=C/C(=O)OC(C=C)C(C)CC(C)C)C(C)CC(C)C.
What is the InChIKey of bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate?
The InChIKey is VOAQUZRPDZIZAN-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H36O4/c1-9-19(17(7)13-15(3)4)25-21(23)11-12-22(24)26-20(10-2)18(8)14-16(5)6/h9-12,15-20H,1-2,13-14H2,3-8H3/b12-11+.
What are the key properties of bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate?
bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate has a molecular weight of 364.53 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 88674381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).