ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate

C15H26O5 — CID 70677343

IUPACethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H](C)OCOC
InChIInChI=1S/C15H26O5/c1-5-19-15(17)9-7-12(2)6-8-14(16)10-13(3)20-11-18-4/h6-7,9,13-14,16H,5,8,10-11H2,1-4H3/b9-7+,12-6+/t13-,14+/m1/s1
InChIKeyBTLUPLNYRAQRTQ-ZOGYCRFYSA-N
MW286.37 g/mol
LogP2.20
Rot. Bonds10

About ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate

ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate (PubChem CID 70677343) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate
PubChem CID70677343
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H](C)OCOC
InChIInChI=1S/C15H26O5/c1-5-19-15(17)9-7-12(2)6-8-14(16)10-13(3)20-11-18-4/h6-7,9,13-14,16H,5,8,10-11H2,1-4H3/b9-7+,12-6+/t13-,14+/m1/s1
InChIKeyBTLUPLNYRAQRTQ-ZOGYCRFYSA-N
XLogP2.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E,4E)-4-methylnona-2,4-dienoate
CID 121007726
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486
2-bromopropane;diethyl but-2-enedioate
CID 158645585
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
ethyl (E,4R)-4-(methoxymethoxy)non-2-enoate
CID 14737920
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate (CID 70677343) is ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H](C)OCOC.
What is the InChIKey of ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate?
The InChIKey is BTLUPLNYRAQRTQ-ZOGYCRFYSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-19-15(17)9-7-12(2)6-8-14(16)10-13(3)20-11-18-4/h6-7,9,13-14,16H,5,8,10-11H2,1-4H3/b9-7+,12-6+/t13-,14+/m1/s1.
What are the key properties of ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate?
ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate has a molecular weight of 286.37 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate is sourced from PubChem (CID 70677343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).