3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid

C15H22O4 — CID 174912705

IUPAC3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid
SMILESCC(C=O)=Cc1ccco1.CCCCCCC(=O)O
InChIInChI=1S/C8H8O2.C7H14O2/c1-7(6-9)5-8-3-2-4-10-8;1-2-3-4-5-6-7(8)9/h2-6H,1H3;2-6H2,1H3,(H,8,9)
InChIKeyMIPKGHHPCHSTQL-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.92
Rot. Bonds7

About 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid

3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid (PubChem CID 174912705) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid.

Molecular Properties

Compound Name3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid
PubChem CID174912705
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid
SMILESCC(C=O)=Cc1ccco1.CCCCCCC(=O)O
InChIInChI=1S/C8H8O2.C7H14O2/c1-7(6-9)5-8-3-2-4-10-8;1-2-3-4-5-6-7(8)9/h2-6H,1H3;2-6H2,1H3,(H,8,9)
InChIKeyMIPKGHHPCHSTQL-UHFFFAOYSA-N
XLogP3.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid
CID 59928970
(Z,2E)-2-(furan-2-ylmethylidene)-N-[(Z)-[(2Z)-2-(furan-2-ylmethylidene)heptylidene]amino]heptan-1-imine
CID 7408885
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
(Z)-2-fluoro-1-(furan-2-yl)hept-1-en-3-one
CID 15535984
octadecanoic acid;titanium
CID 87082041
tris(dodecanoic acid);lanthanum
CID 172783441
furan;octadecanoic acid
CID 160757356
(2E)-2-(furan-2-ylmethylidene)butanal
CID 6435826
formic acid;icosanoic acid
CID 161473849
heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal
CID 142518237
hexadecanoic acid;propan-2-one
CID 87722461

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid?
The IUPAC name of 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid (CID 174912705) is 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid.
What is the SMILES notation for 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid?
The canonical SMILES for 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid is CC(C=O)=Cc1ccco1.CCCCCCC(=O)O.
What is the InChIKey of 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid?
The InChIKey is MIPKGHHPCHSTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H14O2/c1-7(6-9)5-8-3-2-4-10-8;1-2-3-4-5-6-7(8)9/h2-6H,1H3;2-6H2,1H3,(H,8,9).
What are the key properties of 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid?
3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid has a molecular weight of 266.34 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid is sourced from PubChem (CID 174912705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).