ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate

C17H28O6 — CID 11313440

IUPACethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
SMILESC=C[C@H](OC(C)=O)[C@H](C[C@@H](C)/C=C(\C)C(=O)OCC)OCOC
InChIInChI=1S/C17H28O6/c1-7-15(23-14(5)18)16(22-11-20-6)10-12(3)9-13(4)17(19)21-8-2/h7,9,12,15-16H,1,8,10-11H2,2-6H3/b13-9+/t12-,15-,16-/m0/s1
InChIKeyMLYLLSQNWKWGGE-ZWNXXGJDSA-N
MW328.41 g/mol
LogP2.63
Rot. Bonds11

About ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate

ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate (PubChem CID 11313440) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
PubChem CID11313440
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nameethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
SMILESC=C[C@H](OC(C)=O)[C@H](C[C@@H](C)/C=C(\C)C(=O)OCC)OCOC
InChIInChI=1S/C17H28O6/c1-7-15(23-14(5)18)16(22-11-20-6)10-12(3)9-13(4)17(19)21-8-2/h7,9,12,15-16H,1,8,10-11H2,2-6H3/b13-9+/t12-,15-,16-/m0/s1
InChIKeyMLYLLSQNWKWGGE-ZWNXXGJDSA-N
XLogP2.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate with MolForge

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Related Compounds

[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
CID 162869391
(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
(3E,6R,9E,11R,14R)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 44604189
ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate
CID 10575175
6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate
CID 11386070
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
CID 24822224
[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate
CID 44604188
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
[(4R,5E,8R,9R,10R)-8,9,10-tris(methoxymethoxy)undeca-1,5-dien-4-yl] prop-2-enoate
CID 53362387

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate?
The IUPAC name of ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate (CID 11313440) is ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate.
What is the SMILES notation for ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate?
The canonical SMILES for ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate is C=C[C@H](OC(C)=O)[C@H](C[C@@H](C)/C=C(\C)C(=O)OCC)OCOC.
What is the InChIKey of ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate?
The InChIKey is MLYLLSQNWKWGGE-ZWNXXGJDSA-N. The full InChI is InChI=1S/C17H28O6/c1-7-15(23-14(5)18)16(22-11-20-6)10-12(3)9-13(4)17(19)21-8-2/h7,9,12,15-16H,1,8,10-11H2,2-6H3/b13-9+/t12-,15-,16-/m0/s1.
What are the key properties of ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate?
ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate has a molecular weight of 328.41 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate is sourced from PubChem (CID 11313440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).