[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate

C20H26O2 — CID 143424041

IUPAC[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate
SMILESC=C/C=C\C(=C/C)C(C)(C)OC(=O)/C=C/C(C=C)=C/C=C\C
InChIInChI=1S/C20H26O2/c1-7-11-13-17(9-3)15-16-19(21)22-20(5,6)18(10-4)14-12-8-2/h7-16H,2-3H2,1,4-6H3/b11-7-,14-12-,16-15+,17-13+,18-10+
InChIKeyRBZWHTOMRCDTSY-BXJPVFDPSA-N
MW298.43 g/mol
LogP5.24
Rot. Bonds8

About [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate

[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate (PubChem CID 143424041) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate.

Molecular Properties

Compound Name[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate
PubChem CID143424041
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate
SMILESC=C/C=C\C(=C/C)C(C)(C)OC(=O)/C=C/C(C=C)=C/C=C\C
InChIInChI=1S/C20H26O2/c1-7-11-13-17(9-3)15-16-19(21)22-20(5,6)18(10-4)14-12-8-2/h7-16H,2-3H2,1,4-6H3/b11-7-,14-12-,16-15+,17-13+,18-10+
InChIKeyRBZWHTOMRCDTSY-BXJPVFDPSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyldeca-1,3,8-triene;ethane
CID 143385248
2-methoxybutan-2-yl penta-2,4-dienoate
CID 57183195
bis(2-prop-2-enoyloxypropan-2-yl) (Z)-but-2-enedioate
CID 88763675
(3E,5Z,7Z)-4-ethenylnona-1,3,5,7-tetraene
CID 155698578
bis(2-methylbut-3-en-2-yl) (Z)-but-2-enedioate
CID 87169100
tert-butyl (2E,4E)-octa-2,4,6-trienoate
CID 131887303
(3Z,5E,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraene
CID 142285656
[(2E,4Z)-hepta-2,4,6-trien-3-yl] [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl] carbonate
CID 146390791
ethane;(3Z,5Z,7Z)-5-methylnona-1,3,5,7-tetraene
CID 143014542
[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
CID 134872844
(2E,4E,5Z)-4-ethylideneocta-2,5,7-trienamide
CID 118357992

Frequently Asked Questions

What is the IUPAC name of [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate?
The IUPAC name of [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate (CID 143424041) is [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate.
What is the SMILES notation for [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate?
The canonical SMILES for [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate is C=C/C=C\C(=C/C)C(C)(C)OC(=O)/C=C/C(C=C)=C/C=C\C.
What is the InChIKey of [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate?
The InChIKey is RBZWHTOMRCDTSY-BXJPVFDPSA-N. The full InChI is InChI=1S/C20H26O2/c1-7-11-13-17(9-3)15-16-19(21)22-20(5,6)18(10-4)14-12-8-2/h7-16H,2-3H2,1,4-6H3/b11-7-,14-12-,16-15+,17-13+,18-10+.
What are the key properties of [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate?
[(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate has a molecular weight of 298.43 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,4Z)-3-ethylidene-2-methylhepta-4,6-dien-2-yl] (2E,4E,6Z)-4-ethenylocta-2,4,6-trienoate is sourced from PubChem (CID 143424041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).