1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one

C21H32O3 — CID 174923138

IUPAC1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one
SMILESCCCCCC(=O)c1ccco1.CCCCCC=C1CCCC1=O
InChIInChI=1S/C11H18O.C10H14O2/c1-2-3-4-5-7-10-8-6-9-11(10)12;1-2-3-4-6-9(11)10-7-5-8-12-10/h7H,2-6,8-9H2,1H3;5,7-8H,2-4,6H2,1H3
InChIKeyVAFUVKVDRVSNSU-UHFFFAOYSA-N
MW332.48 g/mol
LogP6.29
Rot. Bonds9

About 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one

1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one (PubChem CID 174923138) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one.

Molecular Properties

Compound Name1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one
PubChem CID174923138
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one
SMILESCCCCCC(=O)c1ccco1.CCCCCC=C1CCCC1=O
InChIInChI=1S/C11H18O.C10H14O2/c1-2-3-4-5-7-10-8-6-9-11(10)12;1-2-3-4-6-9(11)10-7-5-8-12-10/h7H,2-6,8-9H2,1H3;5,7-8H,2-4,6H2,1H3
InChIKeyVAFUVKVDRVSNSU-UHFFFAOYSA-N
XLogP6.29
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-yl)undecan-1-one
CID 15721327
(2Z)-2-octylidenecyclopentan-1-one
CID 87161532
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
(2E)-2-(4-phenylbutylidene)cyclopentan-1-one
CID 15530011
methyl (7E)-7-(2-oxocyclopentylidene)heptanoate
CID 12860075
(6E)-6-(2-oxocyclohexylidene)hexanoic acid
CID 22987318
6-(furan-2-yl)-6-oxohexanoic acid
CID 96622261
4-bromo-1-(furan-2-yl)butan-1-one
CID 3503830
4-ethoxy-1-(furan-2-yl)butan-1-one
CID 105099293
(Z)-1-(furan-2-yl)oct-3-en-1-one
CID 15606164
1-(furan-2-yl)-6-hydroxyhexan-1-one
CID 58637371
[2-(furan-2-yl)-2-oxoethyl] octadecanoate
CID 126696522

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one?
The IUPAC name of 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one (CID 174923138) is 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one.
What is the SMILES notation for 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one?
The canonical SMILES for 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one is CCCCCC(=O)c1ccco1.CCCCCC=C1CCCC1=O.
What is the InChIKey of 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one?
The InChIKey is VAFUVKVDRVSNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O.C10H14O2/c1-2-3-4-5-7-10-8-6-9-11(10)12;1-2-3-4-6-9(11)10-7-5-8-12-10/h7H,2-6,8-9H2,1H3;5,7-8H,2-4,6H2,1H3.
What are the key properties of 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one?
1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one has a molecular weight of 332.48 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one is sourced from PubChem (CID 174923138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).