ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate

C16H26O5 — CID 10780422

IUPACethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate
SMILESCCOC(=O)CC(O)/C=C(\C)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C16H26O5/c1-4-19-15(18)11-14(17)10-12(2)6-5-7-13(3)16-20-8-9-21-16/h7,10,14,16-17H,4-6,8-9,11H2,1-3H3/b12-10+,13-7+
InChIKeyXHZKBVGEWFTEOG-PVYBRLDNSA-N
MW298.38 g/mol
LogP2.35
Rot. Bonds8

About ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate

ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate (PubChem CID 10780422) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate.

Molecular Properties

Compound Nameethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate
PubChem CID10780422
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate
SMILESCCOC(=O)CC(O)/C=C(\C)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C16H26O5/c1-4-19-15(18)11-14(17)10-12(2)6-5-7-13(3)16-20-8-9-21-16/h7,10,14,16-17H,4-6,8-9,11H2,1-3H3/b12-10+,13-7+
InChIKeyXHZKBVGEWFTEOG-PVYBRLDNSA-N
XLogP2.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.35
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

ethyl (S,z)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 154585836
[(3E,7E)-9-hydroxy-4,8-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dienyl] acetate
CID 9857942
(4R,5R)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 54320227
2-(6,10-Dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 54320228
(4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 57120079
[9-Hydroxy-4,8-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dienyl] acetate
CID 69552654
ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate
CID 70265707
ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate
CID 70265708
2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1,3-dioxolane-4,5-dicarboxylic acid
CID 70276372
2-[(2R)-3,4-dihydroxy-2-propan-2-yloxy-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 149359899
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 155167165
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate
CID 175733301

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate?
The IUPAC name of ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate (CID 10780422) is ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate.
What is the SMILES notation for ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate?
The canonical SMILES for ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate is CCOC(=O)CC(O)/C=C(\C)CC/C=C(\C)C1OCCO1.
What is the InChIKey of ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate?
The InChIKey is XHZKBVGEWFTEOG-PVYBRLDNSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-19-15(18)11-14(17)10-12(2)6-5-7-13(3)16-20-8-9-21-16/h7,10,14,16-17H,4-6,8-9,11H2,1-3H3/b12-10+,13-7+.
What are the key properties of ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate?
ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate has a molecular weight of 298.38 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate is sourced from PubChem (CID 10780422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).