2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane

C16H28O2 — CID 142224165

IUPAC2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
SMILESCOC1(C)CCCCC1C1(C)OC1CC=C(C)C
InChIInChI=1S/C16H28O2/c1-12(2)9-10-14-16(4,18-14)13-8-6-7-11-15(13,3)17-5/h9,13-14H,6-8,10-11H2,1-5H3
InChIKeyVKVNSFOEQHKUKU-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.10
Rot. Bonds4

About 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane

2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane (PubChem CID 142224165) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane.

Molecular Properties

Compound Name2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
PubChem CID142224165
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
SMILESCOC1(C)CCCCC1C1(C)OC1CC=C(C)C
InChIInChI=1S/C16H28O2/c1-12(2)9-10-14-16(4,18-14)13-8-6-7-11-15(13,3)17-5/h9,13-14H,6-8,10-11H2,1-5H3
InChIKeyVKVNSFOEQHKUKU-UHFFFAOYSA-N
XLogP4.10
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,4-dimethoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
CID 123229081
2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
CID 126591301
(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[(1S,2R)-2-methylcyclohexyl]oxirane
CID 126580616
(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 138719822
(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
(1R,2S,3S,4R)-1,4-dihydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1-carbaldehyde
CID 11120072
(1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
CID 11973082
(1R,2R,3S,4R)-1-(chloromethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 162902741
(1R,2R,3S,4R)-1-(iodomethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 139735162
(3R,4S)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 134270849
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
(E)-3-[4-(2-hydroxyethoxy)-3-methylphenyl]prop-2-enoic acid;methanol;4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 143268403

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The IUPAC name of 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane (CID 142224165) is 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane.
What is the SMILES notation for 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The canonical SMILES for 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane is COC1(C)CCCCC1C1(C)OC1CC=C(C)C.
What is the InChIKey of 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The InChIKey is VKVNSFOEQHKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-12(2)9-10-14-16(4,18-14)13-8-6-7-11-15(13,3)17-5/h9,13-14H,6-8,10-11H2,1-5H3.
What are the key properties of 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane has a molecular weight of 252.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane is sourced from PubChem (CID 142224165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).