methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

C27H38O9 — CID 161290535

IUPACmethyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCCCCCCC12OC1CC1C(C(=O)OC)=COCC12.COC(=O)C1=COCC2C1CC1OC12CO
InChIInChI=1S/C16H24O4.C11H14O5/c1-3-4-5-6-7-16-13-10-19-9-12(15(17)18-2)11(13)8-14(16)20-16;1-14-10(13)7-3-15-4-8-6(7)2-9-11(8,5-12)16-9/h9,11,13-14H,3-8,10H2,1-2H3;3,6,8-9,12H,2,4-5H2,1H3
InChIKeyVGHAJOFOTRCEAY-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.66
Rot. Bonds8

About methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 161290535) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID161290535
Molecular FormulaC27H38O9
Molecular Weight506.59 g/mol
Exact Mass506.25
IUPAC Namemethyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCCCCCCC12OC1CC1C(C(=O)OC)=COCC12.COC(=O)C1=COCC2C1CC1OC12CO
InChIInChI=1S/C16H24O4.C11H14O5/c1-3-4-5-6-7-16-13-10-19-9-12(15(17)18-2)11(13)8-14(16)20-16;1-14-10(13)7-3-15-4-8-6(7)2-9-11(8,5-12)16-9/h9,11,13-14H,3-8,10H2,1-2H3;3,6,8-9,12H,2,4-5H2,1H3
InChIKeyVGHAJOFOTRCEAY-UHFFFAOYSA-N
XLogP2.66
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 161290535) is methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is CCCCCCC12OC1CC1C(C(=O)OC)=COCC12.COC(=O)C1=COCC2C1CC1OC12CO.
What is the InChIKey of methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is VGHAJOFOTRCEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4.C11H14O5/c1-3-4-5-6-7-16-13-10-19-9-12(15(17)18-2)11(13)8-14(16)20-16;1-14-10(13)7-3-15-4-8-6(7)2-9-11(8,5-12)16-9/h9,11,13-14H,3-8,10H2,1-2H3;3,6,8-9,12H,2,4-5H2,1H3.
What are the key properties of methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 506.59 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate;methyl 2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 161290535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).