(2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid

C22H36O5 — CID 162918538

IUPAC(2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid
SMILESCC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@@H](CCC=C(C)C)C(=O)O
InChIInChI=1S/C22H36O5/c1-17(2)8-5-12-21(22(25)26)13-7-11-20(16-27-19(4)24)10-6-9-18(3)14-15-23/h8,10,14,21,23H,5-7,9,11-13,15-16H2,1-4H3,(H,25,26)/b18-14+,20-10-/t21-/m1/s1
InChIKeyAUMDPBYYQXKEIR-FYGMRNDYSA-N
MW380.53 g/mol
LogP4.81
Rot. Bonds14

About (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid

(2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid (PubChem CID 162918538) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid.

Molecular Properties

Compound Name(2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid
PubChem CID162918538
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid
SMILESCC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@@H](CCC=C(C)C)C(=O)O
InChIInChI=1S/C22H36O5/c1-17(2)8-5-12-21(22(25)26)13-7-11-20(16-27-19(4)24)10-6-9-18(3)14-15-23/h8,10,14,21,23H,5-7,9,11-13,15-16H2,1-4H3,(H,25,26)/b18-14+,20-10-/t21-/m1/s1
InChIKeyAUMDPBYYQXKEIR-FYGMRNDYSA-N
XLogP4.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid?
The IUPAC name of (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid (CID 162918538) is (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid.
What is the SMILES notation for (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid?
The canonical SMILES for (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid is CC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@@H](CCC=C(C)C)C(=O)O.
What is the InChIKey of (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid?
The InChIKey is AUMDPBYYQXKEIR-FYGMRNDYSA-N. The full InChI is InChI=1S/C22H36O5/c1-17(2)8-5-12-21(22(25)26)13-7-11-20(16-27-19(4)24)10-6-9-18(3)14-15-23/h8,10,14,21,23H,5-7,9,11-13,15-16H2,1-4H3,(H,25,26)/b18-14+,20-10-/t21-/m1/s1.
What are the key properties of (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid?
(2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6Z,10E)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid is sourced from PubChem (CID 162918538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).