(2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid

C26H40O6 — CID 155531913

IUPAC(2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid
SMILESCCC(COC(C)=O)C[C@H](C)C[C@H](C)C[C@@H](C)/C=C(C)/C=C(/C=C/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C26H40O6/c1-7-23(17-32-22(6)27)15-20(4)13-18(2)12-19(3)14-21(5)16-24(26(30)31)10-8-9-11-25(28)29/h8-11,14,16,18-20,23H,7,12-13,15,17H2,1-6H3,(H,28,29)(H,30,31)/b10-8+,11-9+,21-14+,24-16-/t18-,19-,20-,23?/m1/s1
InChIKeyZYGNASYDERYKGT-UZMNYRIZSA-N
MW448.60 g/mol
LogP5.81
Rot. Bonds15

About (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid

(2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid (PubChem CID 155531913) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid
PubChem CID155531913
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid
SMILESCCC(COC(C)=O)C[C@H](C)C[C@H](C)C[C@@H](C)/C=C(C)/C=C(/C=C/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C26H40O6/c1-7-23(17-32-22(6)27)15-20(4)13-18(2)12-19(3)14-21(5)16-24(26(30)31)10-8-9-11-25(28)29/h8-11,14,16,18-20,23H,7,12-13,15,17H2,1-6H3,(H,28,29)(H,30,31)/b10-8+,11-9+,21-14+,24-16-/t18-,19-,20-,23?/m1/s1
InChIKeyZYGNASYDERYKGT-UZMNYRIZSA-N
XLogP5.81
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid?
The IUPAC name of (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid (CID 155531913) is (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid.
What is the SMILES notation for (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid?
The canonical SMILES for (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid is CCC(COC(C)=O)C[C@H](C)C[C@H](C)C[C@@H](C)/C=C(C)/C=C(/C=C/C=C/C(=O)O)C(=O)O.
What is the InChIKey of (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid?
The InChIKey is ZYGNASYDERYKGT-UZMNYRIZSA-N. The full InChI is InChI=1S/C26H40O6/c1-7-23(17-32-22(6)27)15-20(4)13-18(2)12-19(3)14-21(5)16-24(26(30)31)10-8-9-11-25(28)29/h8-11,14,16,18-20,23H,7,12-13,15,17H2,1-6H3,(H,28,29)(H,30,31)/b10-8+,11-9+,21-14+,24-16-/t18-,19-,20-,23?/m1/s1.
What are the key properties of (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid?
(2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid has a molecular weight of 448.60 g/mol, XLogP of 5.81, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic acid is sourced from PubChem (CID 155531913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).