methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate

C22H30O4 — CID 163047395

IUPACmethyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate
SMILESCOC(=O)CC(C)CCCC(C)=CCCc1coc(Cc2ccco2)c1
InChIInChI=1S/C22H30O4/c1-17(7-4-9-18(2)13-22(23)24-3)8-5-10-19-14-21(26-16-19)15-20-11-6-12-25-20/h6,8,11-12,14,16,18H,4-5,7,9-10,13,15H2,1-3H3
InChIKeyLLSOQDIXKJXJRD-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.71
Rot. Bonds11

About methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate

methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate (PubChem CID 163047395) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate.

Molecular Properties

Compound Namemethyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate
PubChem CID163047395
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate
SMILESCOC(=O)CC(C)CCCC(C)=CCCc1coc(Cc2ccco2)c1
InChIInChI=1S/C22H30O4/c1-17(7-4-9-18(2)13-22(23)24-3)8-5-10-19-14-21(26-16-19)15-20-11-6-12-25-20/h6,8,11-12,14,16,18H,4-5,7,9-10,13,15H2,1-3H3
InChIKeyLLSOQDIXKJXJRD-UHFFFAOYSA-N
XLogP5.71
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate?
The IUPAC name of methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate (CID 163047395) is methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate.
What is the SMILES notation for methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate?
The canonical SMILES for methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate is COC(=O)CC(C)CCCC(C)=CCCc1coc(Cc2ccco2)c1.
What is the InChIKey of methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate?
The InChIKey is LLSOQDIXKJXJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-17(7-4-9-18(2)13-22(23)24-3)8-5-10-19-14-21(26-16-19)15-20-11-6-12-25-20/h6,8,11-12,14,16,18H,4-5,7,9-10,13,15H2,1-3H3.
What are the key properties of methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate?
methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate has a molecular weight of 358.48 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[5-(furan-2-ylmethyl)furan-3-yl]-3,7-dimethyldec-7-enoate is sourced from PubChem (CID 163047395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).