methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate

C16H20O3 — CID 5370080

IUPACmethyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate
SMILESCOC(=O)/C1=C/Cc2c(C)coc2C/C(C)=C\CC1
InChIInChI=1S/C16H20O3/c1-11-5-4-6-13(16(17)18-3)7-8-14-12(2)10-19-15(14)9-11/h5,7,10H,4,6,8-9H2,1-3H3/b11-5-,13-7+
InChIKeyJTPNVTVKRKPGBJ-BJRDOJSTSA-N
MW260.33 g/mol
LogP3.51
Rot. Bonds1

About methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate

methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 5370080) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate
PubChem CID5370080
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate
SMILESCOC(=O)/C1=C/Cc2c(C)coc2C/C(C)=C\CC1
InChIInChI=1S/C16H20O3/c1-11-5-4-6-13(16(17)18-3)7-8-14-12(2)10-19-15(14)9-11/h5,7,10H,4,6,8-9H2,1-3H3/b11-5-,13-7+
InChIKeyJTPNVTVKRKPGBJ-BJRDOJSTSA-N
XLogP3.51
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate (CID 5370080) is methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate is COC(=O)/C1=C/Cc2c(C)coc2C/C(C)=C\CC1.
What is the InChIKey of methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is JTPNVTVKRKPGBJ-BJRDOJSTSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-5-4-6-13(16(17)18-3)7-8-14-12(2)10-19-15(14)9-11/h5,7,10H,4,6,8-9H2,1-3H3/b11-5-,13-7+.
What are the key properties of methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate?
methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,9Z)-3,10-dimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 5370080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).