3,4-dimethyl-5-pentylfuran-2-carbaldehyde

C12H18O2 — CID 12741721

IUPAC3,4-dimethyl-5-pentylfuran-2-carbaldehyde
SMILESCCCCCc1oc(C=O)c(C)c1C
InChIInChI=1S/C12H18O2/c1-4-5-6-7-11-9(2)10(3)12(8-13)14-11/h8H,4-7H2,1-3H3
InChIKeyMFLSSLCRQQYESG-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.44
Rot. Bonds5

About 3,4-dimethyl-5-pentylfuran-2-carbaldehyde

3,4-dimethyl-5-pentylfuran-2-carbaldehyde (PubChem CID 12741721) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3,4-dimethyl-5-pentylfuran-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethyl-5-pentylfuran-2-carbaldehyde
PubChem CID12741721
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3,4-dimethyl-5-pentylfuran-2-carbaldehyde
SMILESCCCCCc1oc(C=O)c(C)c1C
InChIInChI=1S/C12H18O2/c1-4-5-6-7-11-9(2)10(3)12(8-13)14-11/h8H,4-7H2,1-3H3
InChIKeyMFLSSLCRQQYESG-UHFFFAOYSA-N
XLogP3.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-di(tricosyl)furan-2-carbaldehyde
CID 177254410
3-dodecylfuran-2-carbaldehyde
CID 54442257
3,4,5-triethylfuran-2-carbaldehyde
CID 141170126
2-pentyl-1-benzofuran-3-carbaldehyde
CID 87462287
2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
CID 23425703
3-heptyloxirene-2-carbaldehyde
CID 87090104
2,5-dibutylfuran-3-carbaldehyde
CID 135080458
N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide
CID 85081747
5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 14159660
3-methyl-5-pentoxyfuran-2-carbaldehyde;methylsulfinylmethane
CID 174554206
4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-pentylfuran-2-carbaldehyde?
The IUPAC name of 3,4-dimethyl-5-pentylfuran-2-carbaldehyde (CID 12741721) is 3,4-dimethyl-5-pentylfuran-2-carbaldehyde.
What is the SMILES notation for 3,4-dimethyl-5-pentylfuran-2-carbaldehyde?
The canonical SMILES for 3,4-dimethyl-5-pentylfuran-2-carbaldehyde is CCCCCc1oc(C=O)c(C)c1C.
What is the InChIKey of 3,4-dimethyl-5-pentylfuran-2-carbaldehyde?
The InChIKey is MFLSSLCRQQYESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-6-7-11-9(2)10(3)12(8-13)14-11/h8H,4-7H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-pentylfuran-2-carbaldehyde?
3,4-dimethyl-5-pentylfuran-2-carbaldehyde has a molecular weight of 194.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-pentylfuran-2-carbaldehyde is sourced from PubChem (CID 12741721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).