acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol

C20H36O4 — CID 71319263

IUPACacetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
SMILESCC(=O)O.CCCCCCc1ccc(CCCCCCCCO)o1
InChIInChI=1S/C18H32O2.C2H4O2/c1-2-3-4-9-12-17-14-15-18(20-17)13-10-7-5-6-8-11-16-19;1-2(3)4/h14-15,19H,2-13,16H2,1H3;1H3,(H,3,4)
InChIKeyKNWJTVUHWOKZOK-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.37
Rot. Bonds13

About acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol

acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol (PubChem CID 71319263) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol.

Molecular Properties

Compound Nameacetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
PubChem CID71319263
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nameacetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
SMILESCC(=O)O.CCCCCCc1ccc(CCCCCCCCO)o1
InChIInChI=1S/C18H32O2.C2H4O2/c1-2-3-4-9-12-17-14-15-18(20-17)13-10-7-5-6-8-11-16-19;1-2(3)4/h14-15,19H,2-13,16H2,1H3;1H3,(H,3,4)
InChIKeyKNWJTVUHWOKZOK-UHFFFAOYSA-N
XLogP5.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[5-(8-hydroxyoctyl)furan-2-yl]octan-1-ol
CID 102476471
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
5-hexylfuran-2-carboxylic acid
CID 86015959
5-pentadecylfuran-2-carboxylic acid
CID 177129672
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189
(5-tetradecylfuran-2-yl)methanesulfonic acid
CID 155313093
5-heptylfuran-2-sulfonic acid
CID 129105151
8-[5-[(E)-hex-1-enyl]furan-2-yl]octan-1-ol
CID 11843588
6-hexyl-3-phenylpyran-2-one
CID 102223315
(2-oxo-6-pentylpyran-3-yl) hydrogen carbonate
CID 57216878
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;hexan-1-ol
CID 163447913

Frequently Asked Questions

What is the IUPAC name of acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol?
The IUPAC name of acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol (CID 71319263) is acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol.
What is the SMILES notation for acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol?
The canonical SMILES for acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol is CC(=O)O.CCCCCCc1ccc(CCCCCCCCO)o1.
What is the InChIKey of acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol?
The InChIKey is KNWJTVUHWOKZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2.C2H4O2/c1-2-3-4-9-12-17-14-15-18(20-17)13-10-7-5-6-8-11-16-19;1-2(3)4/h14-15,19H,2-13,16H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol?
acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol has a molecular weight of 340.50 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol is sourced from PubChem (CID 71319263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).