[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate

C13H22O3 — CID 92855269

IUPAC[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
SMILESC=C[C@@](C)(CC[C@H]1O[C@@]1(C)CC)OC(C)=O
InChIInChI=1S/C13H22O3/c1-6-12(4,15-10(3)14)9-8-11-13(5,7-2)16-11/h6,11H,1,7-9H2,2-5H3/t11-,12+,13+/m1/s1
InChIKeyZQIIAKHOIHRGSM-AGIUHOORSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds6

About [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate

[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate (PubChem CID 92855269) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
PubChem CID92855269
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
SMILESC=C[C@@](C)(CC[C@H]1O[C@@]1(C)CC)OC(C)=O
InChIInChI=1S/C13H22O3/c1-6-12(4,15-10(3)14)9-8-11-13(5,7-2)16-11/h6,11H,1,7-9H2,2-5H3/t11-,12+,13+/m1/s1
InChIKeyZQIIAKHOIHRGSM-AGIUHOORSA-N
XLogP2.84
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
3,6-dimethylhept-1-en-3-yl acetate
CID 154263841
[5-(2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl)-3-methylpent-1-en-3-yl] acetate
CID 23425312
(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
CID 78065069
[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 4995573
(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate
CID 15102946
methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate
CID 169443625
(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
CID 69389198
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
CID 11829866
methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate
CID 101169641
bis(3-methylpent-1-en-3-yl) carbonate
CID 174555873

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate?
The IUPAC name of [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate (CID 92855269) is [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate is C=C[C@@](C)(CC[C@H]1O[C@@]1(C)CC)OC(C)=O.
What is the InChIKey of [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate?
The InChIKey is ZQIIAKHOIHRGSM-AGIUHOORSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-12(4,15-10(3)14)9-8-11-13(5,7-2)16-11/h6,11H,1,7-9H2,2-5H3/t11-,12+,13+/m1/s1.
What are the key properties of [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate?
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate has a molecular weight of 226.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 92855269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).