[(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate

C18H32O4 — CID 88539125

IUPAC[(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate
SMILESC=C/C=C/[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C18H32O4/c1-9-10-11-15(20-7)14(3)16(21-8)13(2)12-22-17(19)18(4,5)6/h9-11,13-16H,1,12H2,2-8H3/b11-10+/t13-,14-,15-,16-/m0/s1
InChIKeyGFUYVYXBRLPQMO-FVPREIMJSA-N
MW312.45 g/mol
LogP3.62
Rot. Bonds9

About [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate

[(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate (PubChem CID 88539125) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate
PubChem CID88539125
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate
SMILESC=C/C=C/[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C18H32O4/c1-9-10-11-15(20-7)14(3)16(21-8)13(2)12-22-17(19)18(4,5)6/h9-11,13-16H,1,12H2,2-8H3/b11-10+/t13-,14-,15-,16-/m0/s1
InChIKeyGFUYVYXBRLPQMO-FVPREIMJSA-N
XLogP3.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate (CID 88539125) is [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate is C=C/C=C/[C@H](OC)[C@H](C)[C@@H](OC)[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate?
The InChIKey is GFUYVYXBRLPQMO-FVPREIMJSA-N. The full InChI is InChI=1S/C18H32O4/c1-9-10-11-15(20-7)14(3)16(21-8)13(2)12-22-17(19)18(4,5)6/h9-11,13-16H,1,12H2,2-8H3/b11-10+/t13-,14-,15-,16-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate?
[(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate has a molecular weight of 312.45 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 88539125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).