6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate

C20H34O4 — CID 139812340

IUPAC6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
SMILESCCCCC(CC)COC(=O)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34O4/c1-8-10-11-17(9-2)14-23-18(21)15(3)12-13-16(4)19(22)24-20(5,6)7/h12-13,17H,8-11,14H2,1-7H3/b15-12+,16-13+
InChIKeyHDDLGSXQHCTKKF-WSGPNKEYSA-N
MW338.49 g/mol
LogP4.98
Rot. Bonds9

About 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate

6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate (PubChem CID 139812340) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
PubChem CID139812340
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
SMILESCCCCC(CC)COC(=O)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34O4/c1-8-10-11-17(9-2)14-23-18(21)15(3)12-13-16(4)19(22)24-20(5,6)7/h12-13,17H,8-11,14H2,1-7H3/b15-12+,16-13+
InChIKeyHDDLGSXQHCTKKF-WSGPNKEYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate 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

tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 155757614
5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
CID 174188806
2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
CID 91537636
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
tert-butyl 2-(2-ethylhexoxy)propanoate
CID 66337367
tert-butyl 3-ethylheptanoate
CID 545580
2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123332449
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The IUPAC name of 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate (CID 139812340) is 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate is CCCCC(CC)COC(=O)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The InChIKey is HDDLGSXQHCTKKF-WSGPNKEYSA-N. The full InChI is InChI=1S/C20H34O4/c1-8-10-11-17(9-2)14-23-18(21)15(3)12-13-16(4)19(22)24-20(5,6)7/h12-13,17H,8-11,14H2,1-7H3/b15-12+,16-13+.
What are the key properties of 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate has a molecular weight of 338.49 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate is sourced from PubChem (CID 139812340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).