ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate

C22H38O5 — CID 10500125

IUPACethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate
SMILESCCOC(=O)CC1(/C=C(\C)CC/C=C(\C)CCC(CO)C(C)C)OCCO1
InChIInChI=1S/C22H38O5/c1-6-25-21(24)15-22(26-12-13-27-22)14-19(5)9-7-8-18(4)10-11-20(16-23)17(2)3/h8,14,17,20,23H,6-7,9-13,15-16H2,1-5H3/b18-8+,19-14+
InChIKeyPIBGBMSGFUORSU-SFEMZCJXSA-N
MW382.54 g/mol
LogP4.40
Rot. Bonds12

About ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate

ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate (PubChem CID 10500125) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate
PubChem CID10500125
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Nameethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate
SMILESCCOC(=O)CC1(/C=C(\C)CC/C=C(\C)CCC(CO)C(C)C)OCCO1
InChIInChI=1S/C22H38O5/c1-6-25-21(24)15-22(26-12-13-27-22)14-19(5)9-7-8-18(4)10-11-20(16-23)17(2)3/h8,14,17,20,23H,6-7,9-13,15-16H2,1-5H3/b18-8+,19-14+
InChIKeyPIBGBMSGFUORSU-SFEMZCJXSA-N
XLogP4.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 56957604
(1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one
CID 102220972
2-[(2R,6R)-2-[(E,2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethyl-10-hydroxy-2-methyl-4-methylidenedec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 89313870
1-dimethoxyphosphoryl-3-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]propan-2-one
CID 10837662
ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate
CID 15344583
methyl (6S,7R)-7,9-dimethyl-1,4-dioxaspiro[4.5]dec-9-ene-6-carboxylate
CID 21761992
methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-hydroxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101671225
(3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one
CID 102531992
[(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
CID 132603958
(1R,4S,5S,9R,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one
CID 177569638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate (CID 10500125) is ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate is CCOC(=O)CC1(/C=C(\C)CC/C=C(\C)CCC(CO)C(C)C)OCCO1.
What is the InChIKey of ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate?
The InChIKey is PIBGBMSGFUORSU-SFEMZCJXSA-N. The full InChI is InChI=1S/C22H38O5/c1-6-25-21(24)15-22(26-12-13-27-22)14-19(5)9-7-8-18(4)10-11-20(16-23)17(2)3/h8,14,17,20,23H,6-7,9-13,15-16H2,1-5H3/b18-8+,19-14+.
What are the key properties of ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate?
ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate has a molecular weight of 382.54 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 10500125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).