[(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate

C22H32O5 — CID 100956128

IUPAC[(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C(=C/CC/C(C=O)=C/CC/C(C)=C\C=O)C(O)CC=C(C)C
InChIInChI=1S/C22H32O5/c1-17(2)11-12-22(26)21(16-27-19(4)25)10-6-9-20(15-24)8-5-7-18(3)13-14-23/h8,10-11,13-15,22,26H,5-7,9,12,16H2,1-4H3/b18-13-,20-8-,21-10-
InChIKeyTVJYGSSUUWMVOX-MFRLNSLRSA-N
MW376.49 g/mol
LogP4.02
Rot. Bonds13

About [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate

[(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate (PubChem CID 100956128) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate
PubChem CID100956128
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C(=C/CC/C(C=O)=C/CC/C(C)=C\C=O)C(O)CC=C(C)C
InChIInChI=1S/C22H32O5/c1-17(2)11-12-22(26)21(16-27-19(4)25)10-6-9-20(15-24)8-5-7-18(3)13-14-23/h8,10-11,13-15,22,26H,5-7,9,12,16H2,1-4H3/b18-13-,20-8-,21-10-
InChIKeyTVJYGSSUUWMVOX-MFRLNSLRSA-N
XLogP4.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate with MolForge

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Related Compounds

3,7-dimethylocta-2,6-dienal
CID 8843
CID 175955047
CID 175955047
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate
CID 173288513
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
(2E,6E)-3,6,8,11-tetramethyldodeca-2,6,10-trienal
CID 139299568
[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 163062353
(4Z)-2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 165348110
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 3020531
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885

Frequently Asked Questions

What is the IUPAC name of [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate?
The IUPAC name of [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate (CID 100956128) is [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate?
The canonical SMILES for [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate is CC(=O)OC/C(=C/CC/C(C=O)=C/CC/C(C)=C\C=O)C(O)CC=C(C)C.
What is the InChIKey of [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate?
The InChIKey is TVJYGSSUUWMVOX-MFRLNSLRSA-N. The full InChI is InChI=1S/C22H32O5/c1-17(2)11-12-22(26)21(16-27-19(4)25)10-6-9-20(15-24)8-5-7-18(3)13-14-23/h8,10-11,13-15,22,26H,5-7,9,12,16H2,1-4H3/b18-13-,20-8-,21-10-.
What are the key properties of [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate?
[(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6Z,10Z)-6-formyl-2-(1-hydroxy-4-methylpent-3-enyl)-10-methyl-12-oxododeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 100956128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).