(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one

C9H14O2 — CID 13414984

IUPAC(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCC[C@H]1CC(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H14O2/c1-2-3-4-6-5-7(10)9-8(6)11-9/h6,8-9H,2-5H2,1H3/t6-,8+,9-/m0/s1
InChIKeyKLXNWLTZGLFAFC-ZQARSLAVSA-N
MW154.21 g/mol
LogP1.53
Rot. Bonds3

About (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one

(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 13414984) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID13414984
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCC[C@H]1CC(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H14O2/c1-2-3-4-6-5-7(10)9-8(6)11-9/h6,8-9H,2-5H2,1H3/t6-,8+,9-/m0/s1
InChIKeyKLXNWLTZGLFAFC-ZQARSLAVSA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-4,5-dibutyloxan-2-one
CID 101419586
5-butylbicyclo[2.2.1]heptan-2-one
CID 70193921
trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
CID 101061544
(2S,4R,5S)-4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexan-1-one
CID 70658853
trans-(2S,3R)-3-butyl-2-methylcyclopentan-1-one
CID 124509063
4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one
CID 118281406
(3S)-3-butyloxetan-2-one
CID 11491937
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
2-pentadecylcyclopropan-1-one
CID 70874004
2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
CID 90987434
(3R,4S)-4-butyl-3-phenyloxolan-2-one
CID 12063781
4-butyl-1,3-dioxolan-2-one
CID 162009451

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 13414984) is (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one is CCCC[C@H]1CC(=O)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is KLXNWLTZGLFAFC-ZQARSLAVSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-4-6-5-7(10)9-8(6)11-9/h6,8-9H,2-5H2,1H3/t6-,8+,9-/m0/s1.
What are the key properties of (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 13414984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).