methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate

C16H26O4 — CID 11011465

IUPACmethyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC[C@H]1O[C@]1(C)CO
InChIInChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1
InChIKeySQVPMPJSJJNPOS-TWAVMNLWSA-N
MW282.38 g/mol
LogP2.76
Rot. Bonds8

About methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate

methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate (PubChem CID 11011465) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
PubChem CID11011465
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC[C@H]1O[C@]1(C)CO
InChIInChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1
InChIKeySQVPMPJSJJNPOS-TWAVMNLWSA-N
XLogP2.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate (CID 11011465) is methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate is COC(=O)/C=C(\C)CC/C=C(\C)CC[C@H]1O[C@]1(C)CO.
What is the InChIKey of methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate?
The InChIKey is SQVPMPJSJJNPOS-TWAVMNLWSA-N. The full InChI is InChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1.
What are the key properties of methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate?
methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate has a molecular weight of 282.38 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-9-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate is sourced from PubChem (CID 11011465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).