bis(6-methylheptyl) furan-2,5-dicarboxylate

C22H36O5 — CID 126569599

IUPACbis(6-methylheptyl) furan-2,5-dicarboxylate
SMILESCC(C)CCCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)o1
InChIInChI=1S/C22H36O5/c1-17(2)11-7-5-9-15-25-21(23)19-13-14-20(27-19)22(24)26-16-10-6-8-12-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyXCLWOWBKFGNVSV-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.03
Rot. Bonds14

About bis(6-methylheptyl) furan-2,5-dicarboxylate

bis(6-methylheptyl) furan-2,5-dicarboxylate (PubChem CID 126569599) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is bis(6-methylheptyl) furan-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(6-methylheptyl) furan-2,5-dicarboxylate
PubChem CID126569599
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namebis(6-methylheptyl) furan-2,5-dicarboxylate
SMILESCC(C)CCCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)o1
InChIInChI=1S/C22H36O5/c1-17(2)11-7-5-9-15-25-21(23)19-13-14-20(27-19)22(24)26-16-10-6-8-12-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyXCLWOWBKFGNVSV-UHFFFAOYSA-N
XLogP6.03
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
14-methylpentadecyl benzoate
CID 141181298
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
CID 174368039
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
24-methylpentacosyl 1,2-oxazole-3-carboxylate
CID 174907078
6-(5-bromofuran-2-carbonyl)oxyhexyl 5-bromofuran-2-carboxylate
CID 4926795
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) furan-2,5-dicarboxylate?
The IUPAC name of bis(6-methylheptyl) furan-2,5-dicarboxylate (CID 126569599) is bis(6-methylheptyl) furan-2,5-dicarboxylate.
What is the SMILES notation for bis(6-methylheptyl) furan-2,5-dicarboxylate?
The canonical SMILES for bis(6-methylheptyl) furan-2,5-dicarboxylate is CC(C)CCCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)o1.
What is the InChIKey of bis(6-methylheptyl) furan-2,5-dicarboxylate?
The InChIKey is XCLWOWBKFGNVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-17(2)11-7-5-9-15-25-21(23)19-13-14-20(27-19)22(24)26-16-10-6-8-12-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3.
What are the key properties of bis(6-methylheptyl) furan-2,5-dicarboxylate?
bis(6-methylheptyl) furan-2,5-dicarboxylate has a molecular weight of 380.53 g/mol, XLogP of 6.03, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) furan-2,5-dicarboxylate is sourced from PubChem (CID 126569599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).