dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate

C18H26O6 — CID 10925789

IUPACdimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate
SMILESCOC(=O)/C=C/CCC(C)=C=C(COC1CCCCO1)C(=O)OC
InChIInChI=1S/C18H26O6/c1-14(8-4-5-9-16(19)21-2)12-15(18(20)22-3)13-24-17-10-6-7-11-23-17/h5,9,17H,4,6-8,10-11,13H2,1-3H3/b9-5+
InChIKeyJGQYOOCIKUJYBI-WEVVVXLNSA-N
MW338.40 g/mol
LogP2.68
Rot. Bonds8

About dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate

dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate (PubChem CID 10925789) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate.

Molecular Properties

Compound Namedimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate
PubChem CID10925789
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namedimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate
SMILESCOC(=O)/C=C/CCC(C)=C=C(COC1CCCCO1)C(=O)OC
InChIInChI=1S/C18H26O6/c1-14(8-4-5-9-16(19)21-2)12-15(18(20)22-3)13-24-17-10-6-7-11-23-17/h5,9,17H,4,6-8,10-11,13H2,1-3H3/b9-5+
InChIKeyJGQYOOCIKUJYBI-WEVVVXLNSA-N
XLogP2.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate?
The IUPAC name of dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate (CID 10925789) is dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate.
What is the SMILES notation for dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate?
The canonical SMILES for dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate is COC(=O)/C=C/CCC(C)=C=C(COC1CCCCO1)C(=O)OC.
What is the InChIKey of dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate?
The InChIKey is JGQYOOCIKUJYBI-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H26O6/c1-14(8-4-5-9-16(19)21-2)12-15(18(20)22-3)13-24-17-10-6-7-11-23-17/h5,9,17H,4,6-8,10-11,13H2,1-3H3/b9-5+.
What are the key properties of dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate?
dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate has a molecular weight of 338.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7E)-4-methyl-2-(oxan-2-yloxymethyl)nona-2,3,7-trienedioate is sourced from PubChem (CID 10925789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).