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

C19H32O5 — CID 15344583

IUPACethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate
SMILESCCOC(=O)C(C(C)C)C(O)/C=C(\C)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C19H32O5/c1-6-22-18(21)17(13(2)3)16(20)12-14(4)8-7-9-15(5)19-23-10-11-24-19/h9,12-13,16-17,19-20H,6-8,10-11H2,1-5H3/b14-12+,15-9+
InChIKeyQXTNFTSCBXFAIZ-NSDDURSASA-N
MW340.46 g/mol
LogP3.23
Rot. Bonds9

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

ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate (PubChem CID 15344583) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate.

Molecular Properties

Compound Nameethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate
PubChem CID15344583
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Nameethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate
SMILESCCOC(=O)C(C(C)C)C(O)/C=C(\C)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C19H32O5/c1-6-22-18(21)17(13(2)3)16(20)12-14(4)8-7-9-15(5)19-23-10-11-24-19/h9,12-13,16-17,19-20H,6-8,10-11H2,1-5H3/b14-12+,15-9+
InChIKeyQXTNFTSCBXFAIZ-NSDDURSASA-N
XLogP3.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.23
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

(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930511
(2R)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930512
ethyl 2-[2-[(1E,5E)-9-(hydroxymethyl)-2,6,10-trimethylundeca-1,5-dienyl]-1,3-dioxolan-2-yl]acetate
CID 10500125
ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyldeca-4,8-dienoate
CID 10780422

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate?
The IUPAC name of ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate (CID 15344583) is ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate.
What is the SMILES notation for ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate?
The canonical SMILES for ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate is CCOC(=O)C(C(C)C)C(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-methyl-2-propan-2-yldeca-4,8-dienoate?
The InChIKey is QXTNFTSCBXFAIZ-NSDDURSASA-N. The full InChI is InChI=1S/C19H32O5/c1-6-22-18(21)17(13(2)3)16(20)12-14(4)8-7-9-15(5)19-23-10-11-24-19/h9,12-13,16-17,19-20H,6-8,10-11H2,1-5H3/b14-12+,15-9+.
What are the key properties of ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate?
ethyl (4E,8E)-9-(1,3-dioxolan-2-yl)-3-hydroxy-5-methyl-2-propan-2-yldeca-4,8-dienoate has a molecular weight of 340.46 g/mol, XLogP of 3.23, 9 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-methyl-2-propan-2-yldeca-4,8-dienoate is sourced from PubChem (CID 15344583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).