(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane

C16H28O2 — CID 143685491

IUPAC(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane
SMILESCC(C)=CC[C@H]1O[C@]1(C)CCCCCC1(C)CO1
InChIInChI=1S/C16H28O2/c1-13(2)8-9-14-16(4,18-14)11-7-5-6-10-15(3)12-17-15/h8,14H,5-7,9-12H2,1-4H3/t14-,15?,16-/m1/s1
InChIKeyYBDGEUMCAPIMES-YTPLPTRZSA-N
MW252.40 g/mol
LogP4.24
Rot. Bonds8

About (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane

(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane (PubChem CID 143685491) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane.

Molecular Properties

Compound Name(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane
PubChem CID143685491
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane
SMILESCC(C)=CC[C@H]1O[C@]1(C)CCCCCC1(C)CO1
InChIInChI=1S/C16H28O2/c1-13(2)8-9-14-16(4,18-14)11-7-5-6-10-15(3)12-17-15/h8,14H,5-7,9-12H2,1-4H3/t14-,15?,16-/m1/s1
InChIKeyYBDGEUMCAPIMES-YTPLPTRZSA-N
XLogP4.24
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[10-(2-methyloxiran-2-yl)decyl]oxirane
CID 59339950
2-icosyl-2-methyloxirane
CID 87753382
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one
CID 123336289
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969
2-methyl-2-pentyloxirane
CID 559073
2-methyl-2-nonadecyloxirane;phosphoric acid
CID 87754305
(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[(1S,2R)-2-methylcyclohexyl]oxirane
CID 126580616
(2S)-2-(3-bromopropyl)-2-methyloxirane
CID 102064585

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane?
The IUPAC name of (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane (CID 143685491) is (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane.
What is the SMILES notation for (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane?
The canonical SMILES for (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane is CC(C)=CC[C@H]1O[C@]1(C)CCCCCC1(C)CO1.
What is the InChIKey of (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane?
The InChIKey is YBDGEUMCAPIMES-YTPLPTRZSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2)8-9-14-16(4,18-14)11-7-5-6-10-15(3)12-17-15/h8,14H,5-7,9-12H2,1-4H3/t14-,15?,16-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane?
(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane has a molecular weight of 252.40 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane is sourced from PubChem (CID 143685491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).