(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid

C25H38O6 — CID 163184455

IUPAC(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
SMILESC=C(CC/C(=C/CC/C(=C/CC/C(C)=C\COC(C)=O)COC(C)=O)C(=O)O)C(C)C
InChIInChI=1S/C25H38O6/c1-18(2)20(4)13-14-24(25(28)29)12-8-11-23(17-31-22(6)27)10-7-9-19(3)15-16-30-21(5)26/h10,12,15,18H,4,7-9,11,13-14,16-17H2,1-3,5-6H3,(H,28,29)/b19-15-,23-10-,24-12-
InChIKeyIRHJCFCBUBTOMP-ZVVWAPISSA-N
MW434.57 g/mol
LogP5.55
Rot. Bonds15

About (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid

(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid (PubChem CID 163184455) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
PubChem CID163184455
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
SMILESC=C(CC/C(=C/CC/C(=C/CC/C(C)=C\COC(C)=O)COC(C)=O)C(=O)O)C(C)C
InChIInChI=1S/C25H38O6/c1-18(2)20(4)13-14-24(25(28)29)12-8-11-23(17-31-22(6)27)10-7-9-19(3)15-16-30-21(5)26/h10,12,15,18H,4,7-9,11,13-14,16-17H2,1-3,5-6H3,(H,28,29)/b19-15-,23-10-,24-12-
InChIKeyIRHJCFCBUBTOMP-ZVVWAPISSA-N
XLogP5.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
CID 162908539
(2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid
CID 163060262
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
CID 162907165
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,5E)-2-(2-iodoethylidene)-6,10-dimethylundeca-5,9-dienyl] acetate
CID 170742837
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
[(2E)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienyl] acetate
CID 25184885
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 163062353
[(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate
CID 162866464

Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid?
The IUPAC name of (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid (CID 163184455) is (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid.
What is the SMILES notation for (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid?
The canonical SMILES for (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid is C=C(CC/C(=C/CC/C(=C/CC/C(C)=C\COC(C)=O)COC(C)=O)C(=O)O)C(C)C.
What is the InChIKey of (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid?
The InChIKey is IRHJCFCBUBTOMP-ZVVWAPISSA-N. The full InChI is InChI=1S/C25H38O6/c1-18(2)20(4)13-14-24(25(28)29)12-8-11-23(17-31-22(6)27)10-7-9-19(3)15-16-30-21(5)26/h10,12,15,18H,4,7-9,11,13-14,16-17H2,1-3,5-6H3,(H,28,29)/b19-15-,23-10-,24-12-.
What are the key properties of (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid?
(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid has a molecular weight of 434.57 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid is sourced from PubChem (CID 163184455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).