(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane

C14H28O2 — CID 101097713

IUPAC(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane
SMILESCCCCC[C@H]1O[C@H](OCCCC)C[C@@H]1C
InChIInChI=1S/C14H28O2/c1-4-6-8-9-13-12(3)11-14(16-13)15-10-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyIDHXZMCDWYTPKB-MJBXVCDLSA-N
MW228.38 g/mol
LogP4.13
Rot. Bonds8

About (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane

(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane (PubChem CID 101097713) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane.

Molecular Properties

Compound Name(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane
PubChem CID101097713
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane
SMILESCCCCC[C@H]1O[C@H](OCCCC)C[C@@H]1C
InChIInChI=1S/C14H28O2/c1-4-6-8-9-13-12(3)11-14(16-13)15-10-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyIDHXZMCDWYTPKB-MJBXVCDLSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane?
The IUPAC name of (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane (CID 101097713) is (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane.
What is the SMILES notation for (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane?
The canonical SMILES for (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane is CCCCC[C@H]1O[C@H](OCCCC)C[C@@H]1C.
What is the InChIKey of (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane?
The InChIKey is IDHXZMCDWYTPKB-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-6-8-9-13-12(3)11-14(16-13)15-10-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane?
(2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane has a molecular weight of 228.38 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-butoxy-3-methyl-2-pentyloxolane is sourced from PubChem (CID 101097713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).