1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane

C16H30O — CID 143295930

IUPAC1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCC(C)(C)C1CCC2(C)OC2C1
InChIInChI=1S/C16H30O/c1-5-6-7-8-10-15(2,3)13-9-11-16(4)14(12-13)17-16/h13-14H,5-12H2,1-4H3
InChIKeyAETFUBASDKJWGG-UHFFFAOYSA-N
MW238.41 g/mol
LogP4.94
Rot. Bonds6

About 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane

1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 143295930) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID143295930
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCC(C)(C)C1CCC2(C)OC2C1
InChIInChI=1S/C16H30O/c1-5-6-7-8-10-15(2,3)13-9-11-16(4)14(12-13)17-16/h13-14H,5-12H2,1-4H3
InChIKeyAETFUBASDKJWGG-UHFFFAOYSA-N
XLogP4.94
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 165344211
(4R)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 134946576
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
4-(2-methyloctan-2-yl)thiane 1,1-dioxide
CID 130320648
3-(2-methylheptan-2-yl)pyrrolidine
CID 139502538
6-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexane-1,5-diol
CID 88708412
4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 143264216
2-cyclopropyl-2-methyltetradecanoic acid
CID 83147793
bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
CID 101117206
3-(5-methyldodecan-5-yl)oxetane
CID 130337165
1-(2-methyloctan-2-yl)-2-undecylcyclopropane
CID 153337424
2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl 8-methyl-8-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxononanoate
CID 59751174

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane (CID 143295930) is 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane is CCCCCCC(C)(C)C1CCC2(C)OC2C1.
What is the InChIKey of 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is AETFUBASDKJWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-5-6-7-8-10-15(2,3)13-9-11-16(4)14(12-13)17-16/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane?
1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 238.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143295930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).