1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone

C16H24O3 — CID 102389727

IUPAC1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone
SMILESCCOC1=C(C(C)=O)[C@H](C2=CCCCC2)OC1(C)C
InChIInChI=1S/C16H24O3/c1-5-18-15-13(11(2)17)14(19-16(15,3)4)12-9-7-6-8-10-12/h9,14H,5-8,10H2,1-4H3/t14-/m0/s1
InChIKeyRQXJXPQUBKIIRO-AWEZNQCLSA-N
MW264.36 g/mol
LogP3.54
Rot. Bonds4

About 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone

1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone (PubChem CID 102389727) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone
PubChem CID102389727
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone
SMILESCCOC1=C(C(C)=O)[C@H](C2=CCCCC2)OC1(C)C
InChIInChI=1S/C16H24O3/c1-5-18-15-13(11(2)17)14(19-16(15,3)4)12-9-7-6-8-10-12/h9,14H,5-8,10H2,1-4H3/t14-/m0/s1
InChIKeyRQXJXPQUBKIIRO-AWEZNQCLSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-3-ethoxy-1-cyclohexene
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2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 102385261
2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 135016262
7-Butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
CID 10535881
4-(2-Ethoxyethoxy)-2-[7-(2-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
CID 20515555
2-(6'-Carbethoxyhexyl)-3-methoxy-4-acetoxy-2-cyclopenten-1-one
CID 21541484
4-Tert-butoxy-2-(6-carbethoxyhexyl)cyclopent-2-en-1-one
CID 23329992
(4R)-4-(2-ethoxyethoxy)-2-[7-(2-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
CID 53639322
4-[(2-Methylpropan-2-yl)oxy]-2-(2-oxononyl)cyclopent-2-en-1-one
CID 53814065
3-Methyl-4-pent-1-enoxy-2-prop-2-enylcyclopent-2-en-1-one
CID 57215908
2-Allyl-3-methyl-4-(2-cis-pentenyloxy)-2-cyclopentenone
CID 86741491

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone (CID 102389727) is 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone is CCOC1=C(C(C)=O)[C@H](C2=CCCCC2)OC1(C)C.
What is the InChIKey of 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone?
The InChIKey is RQXJXPQUBKIIRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-18-15-13(11(2)17)14(19-16(15,3)4)12-9-7-6-8-10-12/h9,14H,5-8,10H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone?
1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone has a molecular weight of 264.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone is sourced from PubChem (CID 102389727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).