5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate

C16H24O7 — CID 166151626

IUPAC5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate
SMILESCC(C)OC(=O)c1ccc(C(=O)OCCOCCC(C)(C)O)o1
InChIInChI=1S/C16H24O7/c1-11(2)22-15(18)13-6-5-12(23-13)14(17)21-10-9-20-8-7-16(3,4)19/h5-6,11,19H,7-10H2,1-4H3
InChIKeyCBJKFVXKWGLUPZ-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.18
Rot. Bonds9

About 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate

5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate (PubChem CID 166151626) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate
PubChem CID166151626
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate
SMILESCC(C)OC(=O)c1ccc(C(=O)OCCOCCC(C)(C)O)o1
InChIInChI=1S/C16H24O7/c1-11(2)22-15(18)13-6-5-12(23-13)14(17)21-10-9-20-8-7-16(3,4)19/h5-6,11,19H,7-10H2,1-4H3
InChIKeyCBJKFVXKWGLUPZ-UHFFFAOYSA-N
XLogP2.18
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxymethyl-2-furoic acid
CID 80642
2,5-Furandicarboxylic acid
CID 76720
Hexyl 2-furoate
CID 61984
Furfuryl hexanoate
CID 557222
2-Furancarboxylic acid, 5-methyl-
CID 74710
2,5-Dimethyl furan-2,5-dicarboxylate
CID 303530
5-(Methoxymethyl)-2-furaldehyde
CID 74711
5-Acetoxymethyl-2-furaldehyde
CID 66349
5-[(4-Ethoxyphenoxy)methyl]-2-furoic acid
CID 756954
3-Methyl-5-(phenoxymethyl)furan-2-carboxylic acid
CID 774802
2,5-Bis(hydroxymethyl)furan diacetate
CID 4077187
5-Formyl-2-furancarboxylic Acid
CID 2793719

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate?
The IUPAC name of 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate (CID 166151626) is 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate is CC(C)OC(=O)c1ccc(C(=O)OCCOCCC(C)(C)O)o1.
What is the InChIKey of 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate?
The InChIKey is CBJKFVXKWGLUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-11(2)22-15(18)13-6-5-12(23-13)14(17)21-10-9-20-8-7-16(3,4)19/h5-6,11,19H,7-10H2,1-4H3.
What are the key properties of 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate?
5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate has a molecular weight of 328.36 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(3-hydroxy-3-methylbutoxy)ethyl] 2-O-propan-2-yl furan-2,5-dicarboxylate is sourced from PubChem (CID 166151626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).