3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one

C14H22O2 — CID 101076695

IUPAC3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one
SMILESCCCCCCC[C@H]1C[C@@H]1C1=CC(=O)OC1
InChIInChI=1S/C14H22O2/c1-2-3-4-5-6-7-11-8-13(11)12-9-14(15)16-10-12/h9,11,13H,2-8,10H2,1H3/t11-,13-/m0/s1
InChIKeyZLYJATMQUKATTO-AAEUAGOBSA-N
MW222.33 g/mol
LogP3.47
Rot. Bonds7

About 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one

3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one (PubChem CID 101076695) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one
PubChem CID101076695
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one
SMILESCCCCCCC[C@H]1C[C@@H]1C1=CC(=O)OC1
InChIInChI=1S/C14H22O2/c1-2-3-4-5-6-7-11-8-13(11)12-9-14(15)16-10-12/h9,11,13H,2-8,10H2,1H3/t11-,13-/m0/s1
InChIKeyZLYJATMQUKATTO-AAEUAGOBSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-hexylcyclopropyl]benzene
CID 100977396
3-hexyl-2,3-dihydropyran-6-one
CID 134890393
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
1,2,3,4,5-pentamethyl-6-(2-pentylcyclopropyl)benzene
CID 21359634
3-dodecyloxetan-2-one
CID 165020567
1-methoxy-2-[(1S,2R)-2-pentylcyclopropyl]benzene
CID 101342444
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one?
The IUPAC name of 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one (CID 101076695) is 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one is CCCCCCC[C@H]1C[C@@H]1C1=CC(=O)OC1.
What is the InChIKey of 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one?
The InChIKey is ZLYJATMQUKATTO-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-3-4-5-6-7-11-8-13(11)12-9-14(15)16-10-12/h9,11,13H,2-8,10H2,1H3/t11-,13-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one?
3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one has a molecular weight of 222.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-heptylcyclopropyl]-2H-furan-5-one is sourced from PubChem (CID 101076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).