4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C11H17ClO3 — CID 98152753

IUPAC4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCCCCCl)[C@@H]1CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C11H17ClO3/c12-5-1-2-6-14-11(13)8-3-4-9-10(7-8)15-9/h8-10H,1-7H2/t8-,9+,10+/m1/s1
InChIKeyIZIFHUQKQJUOBQ-UTLUCORTSA-N
MW232.71 g/mol
LogP2.12
Rot. Bonds5

About 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 98152753) has the molecular formula C11H17ClO3 and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID98152753
Molecular FormulaC11H17ClO3
Molecular Weight232.71 g/mol
Exact Mass232.09
IUPAC Name4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCCCCCl)[C@@H]1CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C11H17ClO3/c12-5-1-2-6-14-11(13)8-3-4-9-10(7-8)15-9/h8-10H,1-7H2/t8-,9+,10+/m1/s1
InChIKeyIZIFHUQKQJUOBQ-UTLUCORTSA-N
XLogP2.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 149054269
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89152052
[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
amino 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 152950134
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 98153394
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 161041762

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 98152753) is 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCCCCCl)[C@@H]1CC[C@@H]2O[C@H]2C1.
What is the InChIKey of 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IZIFHUQKQJUOBQ-UTLUCORTSA-N. The full InChI is InChI=1S/C11H17ClO3/c12-5-1-2-6-14-11(13)8-3-4-9-10(7-8)15-9/h8-10H,1-7H2/t8-,9+,10+/m1/s1.
What are the key properties of 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 232.71 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 98152753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).