3-octylfuran

C12H20O — CID 12700162

IUPAC3-octylfuran
SMILESCCCCCCCCc1ccoc1
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11H,2-8H2,1H3
InChIKeyLMGDEHRCTAVQBA-UHFFFAOYSA-N
MW180.29 g/mol
LogP4.18
Rot. Bonds7

About 3-octylfuran

3-octylfuran (PubChem CID 12700162) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-octylfuran.

Molecular Properties

Compound Name3-octylfuran
PubChem CID12700162
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-octylfuran
SMILESCCCCCCCCc1ccoc1
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11H,2-8H2,1H3
InChIKeyLMGDEHRCTAVQBA-UHFFFAOYSA-N
XLogP4.18
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-undecylfuran
CID 13123134
1-(furan-3-yl)octan-2-amine
CID 105029979
1-butyl-4-nonylbenzene
CID 59545302
3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572
4-dodecylpyridin-1-ium iodide
CID 175685302
N-ethyl-1-(furan-3-yl)undecan-2-amine
CID 105030187
1-(furan-3-yl)-N-methyloctan-2-amine
CID 105029673
3-ethylfuran;methanol
CID 174626479
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
1-ethyl-4-octacosylbenzene
CID 175218304

Frequently Asked Questions

What is the IUPAC name of 3-octylfuran?
The IUPAC name of 3-octylfuran (CID 12700162) is 3-octylfuran.
What is the SMILES notation for 3-octylfuran?
The canonical SMILES for 3-octylfuran is CCCCCCCCc1ccoc1.
What is the InChIKey of 3-octylfuran?
The InChIKey is LMGDEHRCTAVQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11H,2-8H2,1H3.
What are the key properties of 3-octylfuran?
3-octylfuran has a molecular weight of 180.29 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylfuran is sourced from PubChem (CID 12700162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).