[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate

C12H22O3 — CID 14470430

IUPAC[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
SMILESCC(=O)OCC[C@H](C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C12H22O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h9,11H,5-8H2,1-4H3/t9-,11+/m1/s1
InChIKeyMRGMCVIMBUZMEC-KOLCDFICSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds6

About [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate

[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate (PubChem CID 14470430) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate.

Molecular Properties

Compound Name[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
PubChem CID14470430
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
SMILESCC(=O)OCC[C@H](C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C12H22O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h9,11H,5-8H2,1-4H3/t9-,11+/m1/s1
InChIKeyMRGMCVIMBUZMEC-KOLCDFICSA-N
XLogP2.53
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol
CID 101088823
ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate
CID 173271259
(3R)-2,2-dimethyl-3-(3-methylbutyl)oxirane
CID 59051060
2,2-dimethyl-3-[(3R)-3-methylnonyl]oxirane
CID 11052980
(6,7-dihydroxy-3,7-dimethyloctyl) acetate
CID 14733968
3-methylbutyl acetate;oxophosphanium
CID 159706016
(6-acetyloxy-3,7-dimethyloct-7-enyl) acetate
CID 14267230
[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate
CID 162941072
7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one
CID 85108316
[(3R)-5-[(1S,4aS,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 162903861
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
methyl (2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87886689

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate?
The IUPAC name of [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate (CID 14470430) is [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate.
What is the SMILES notation for [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate?
The canonical SMILES for [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate is CC(=O)OCC[C@H](C)CC[C@@H]1OC1(C)C.
What is the InChIKey of [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate?
The InChIKey is MRGMCVIMBUZMEC-KOLCDFICSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h9,11H,5-8H2,1-4H3/t9-,11+/m1/s1.
What are the key properties of [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate?
[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate is sourced from PubChem (CID 14470430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).