3-(heptoxymethyl)furan-2-carboxylic acid

C13H20O4 — CID 43153152

IUPAC3-(heptoxymethyl)furan-2-carboxylic acid
SMILESCCCCCCCOCc1ccoc1C(=O)O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-6-8-16-10-11-7-9-17-12(11)13(14)15/h7,9H,2-6,8,10H2,1H3,(H,14,15)
InChIKeyKMDFNHAMVMZKKR-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.46
Rot. Bonds9

About 3-(heptoxymethyl)furan-2-carboxylic acid

3-(heptoxymethyl)furan-2-carboxylic acid (PubChem CID 43153152) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(heptoxymethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(heptoxymethyl)furan-2-carboxylic acid
PubChem CID43153152
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-(heptoxymethyl)furan-2-carboxylic acid
SMILESCCCCCCCOCc1ccoc1C(=O)O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-6-8-16-10-11-7-9-17-12(11)13(14)15/h7,9H,2-6,8,10H2,1H3,(H,14,15)
InChIKeyKMDFNHAMVMZKKR-UHFFFAOYSA-N
XLogP3.46
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(ethoxymethyl)furan-2-carboxylic acid
CID 43153128
2-(hexoxymethyl)furan-3-carboxylic acid
CID 43477530
3-[3-[3-(2-carboxyfuran-3-yl)propoxy]propyl]furan-2-carboxylic acid
CID 173422535
3-[(4-propoxyphenoxy)methyl]furan-2-carboxylic acid
CID 43153146
3-[(hexylamino)methyl]furan-2-carboxylic acid
CID 103251780
3-(pentylsulfanylmethyl)furan-2-carboxylic acid
CID 107746142
3-(but-2-enoxymethyl)furan-2-carboxylic acid
CID 76938194
3-tetradecan-5-yloxyfuran-2-carboxylic acid
CID 21218489
3-methyl-5-(octoxymethyl)furan-2-carboxylic acid
CID 43620815
N-[[2-(heptoxymethyl)furan-3-yl]methyl]ethanamine
CID 62455259
N-[[3-(octoxymethyl)furan-2-yl]methyl]cyclopropanamine
CID 62457612
N-[[3-(hexoxymethyl)furan-2-yl]methyl]cyclopropanamine
CID 62455337

Frequently Asked Questions

What is the IUPAC name of 3-(heptoxymethyl)furan-2-carboxylic acid?
The IUPAC name of 3-(heptoxymethyl)furan-2-carboxylic acid (CID 43153152) is 3-(heptoxymethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-(heptoxymethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-(heptoxymethyl)furan-2-carboxylic acid is CCCCCCCOCc1ccoc1C(=O)O.
What is the InChIKey of 3-(heptoxymethyl)furan-2-carboxylic acid?
The InChIKey is KMDFNHAMVMZKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-3-4-5-6-8-16-10-11-7-9-17-12(11)13(14)15/h7,9H,2-6,8,10H2,1H3,(H,14,15).
What are the key properties of 3-(heptoxymethyl)furan-2-carboxylic acid?
3-(heptoxymethyl)furan-2-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptoxymethyl)furan-2-carboxylic acid is sourced from PubChem (CID 43153152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).