(2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid

C21H32O5 — CID 146014773

IUPAC(2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid
SMILESC=C(C)CC/C(=C/CC/C(=C/CC/C(C)=C\CO)COC(C)=O)C(=O)O
InChIInChI=1S/C21H32O5/c1-16(2)11-12-20(21(24)25)10-6-9-19(15-26-18(4)23)8-5-7-17(3)13-14-22/h8,10,13,22H,1,5-7,9,11-12,14-15H2,2-4H3,(H,24,25)/b17-13-,19-8-,20-10-
InChIKeyFDTUGELDGDOWGB-KYJCARRESA-N
MW364.48 g/mol
LogP4.34
Rot. Bonds13

About (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid

(2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid (PubChem CID 146014773) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid
PubChem CID146014773
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid
SMILESC=C(C)CC/C(=C/CC/C(=C/CC/C(C)=C\CO)COC(C)=O)C(=O)O
InChIInChI=1S/C21H32O5/c1-16(2)11-12-20(21(24)25)10-6-9-19(15-26-18(4)23)8-5-7-17(3)13-14-22/h8,10,13,22H,1,5-7,9,11-12,14-15H2,2-4H3,(H,24,25)/b17-13-,19-8-,20-10-
InChIKeyFDTUGELDGDOWGB-KYJCARRESA-N
XLogP4.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid?
The IUPAC name of (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid (CID 146014773) is (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid.
What is the SMILES notation for (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid?
The canonical SMILES for (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid is C=C(C)CC/C(=C/CC/C(=C/CC/C(C)=C\CO)COC(C)=O)C(=O)O.
What is the InChIKey of (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid?
The InChIKey is FDTUGELDGDOWGB-KYJCARRESA-N. The full InChI is InChI=1S/C21H32O5/c1-16(2)11-12-20(21(24)25)10-6-9-19(15-26-18(4)23)8-5-7-17(3)13-14-22/h8,10,13,22H,1,5-7,9,11-12,14-15H2,2-4H3,(H,24,25)/b17-13-,19-8-,20-10-.
What are the key properties of (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid?
(2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid has a molecular weight of 364.48 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,10Z)-6-(acetyloxymethyl)-12-hydroxy-10-methyl-2-(3-methylbut-3-enyl)dodeca-2,6,10-trienoic acid is sourced from PubChem (CID 146014773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).