2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate

C40H50O6 — CID 121257758

IUPAC2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate
SMILESC=C/C=C(\C=C/C)C(C(=C)/C=C\C(=C/C)OCCOC(=O)C(=C)C)(C(/C=C\COCCOC(=O)C(=C)C)=C/C=C)C1C=CC=CC1
InChIInChI=1S/C40H50O6/c1-10-18-34(19-11-2)40(36-21-15-14-16-22-36,33(9)24-25-37(13-4)44-29-30-46-39(42)32(7)8)35(20-12-3)23-17-26-43-27-28-45-38(41)31(5)6/h10-21,23-25,36H,1,3,5,7,9,22,26-30H2,2,4,6,8H3/b19-11-,23-17-,25-24-,34-18+,35-20+,37-13+
InChIKeyLMNDQEAYBBPHBI-IAALADOJSA-N
MW626.83 g/mol
LogP8.75
Rot. Bonds21

About 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate

2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate (PubChem CID 121257758) has the molecular formula C40H50O6 and a molecular weight of 626.83 g/mol. Its IUPAC name is 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate
PubChem CID121257758
Molecular FormulaC40H50O6
Molecular Weight626.83 g/mol
Exact Mass626.36
IUPAC Name2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate
SMILESC=C/C=C(\C=C/C)C(C(=C)/C=C\C(=C/C)OCCOC(=O)C(=C)C)(C(/C=C\COCCOC(=O)C(=C)C)=C/C=C)C1C=CC=CC1
InChIInChI=1S/C40H50O6/c1-10-18-34(19-11-2)40(36-21-15-14-16-22-36,33(9)24-25-37(13-4)44-29-30-46-39(42)32(7)8)35(20-12-3)23-17-26-43-27-28-45-38(41)31(5)6/h10-21,23-25,36H,1,3,5,7,9,22,26-30H2,2,4,6,8H3/b19-11-,23-17-,25-24-,34-18+,35-20+,37-13+
InChIKeyLMNDQEAYBBPHBI-IAALADOJSA-N
XLogP8.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate (CID 121257758) is 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate is C=C/C=C(\C=C/C)C(C(=C)/C=C\C(=C/C)OCCOC(=O)C(=C)C)(C(/C=C\COCCOC(=O)C(=C)C)=C/C=C)C1C=CC=CC1.
What is the InChIKey of 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is LMNDQEAYBBPHBI-IAALADOJSA-N. The full InChI is InChI=1S/C40H50O6/c1-10-18-34(19-11-2)40(36-21-15-14-16-22-36,33(9)24-25-37(13-4)44-29-30-46-39(42)32(7)8)35(20-12-3)23-17-26-43-27-28-45-38(41)31(5)6/h10-21,23-25,36H,1,3,5,7,9,22,26-30H2,2,4,6,8H3/b19-11-,23-17-,25-24-,34-18+,35-20+,37-13+.
What are the key properties of 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate?
2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 626.83 g/mol, XLogP of 8.75, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E,7Z,9E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-9-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-prop-2-enylideneundeca-2,7,9-trienoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 121257758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).