(2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol

C11H20O2 — CID 10511707

IUPAC(2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol
SMILESCCCCC[C@@H]1OC=CCC[C@@H]1O
InChIInChI=1S/C11H20O2/c1-2-3-4-8-11-10(12)7-5-6-9-13-11/h6,9-12H,2-5,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyYQENQWDUTATXHD-QWRGUYRKSA-N
MW184.28 g/mol
LogP2.62
Rot. Bonds4

About (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol

(2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol (PubChem CID 10511707) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol
PubChem CID10511707
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol
SMILESCCCCC[C@@H]1OC=CCC[C@@H]1O
InChIInChI=1S/C11H20O2/c1-2-3-4-8-11-10(12)7-5-6-9-13-11/h6,9-12H,2-5,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyYQENQWDUTATXHD-QWRGUYRKSA-N
XLogP2.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol?
The IUPAC name of (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol (CID 10511707) is (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol.
What is the SMILES notation for (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol?
The canonical SMILES for (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol is CCCCC[C@@H]1OC=CCC[C@@H]1O.
What is the InChIKey of (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol?
The InChIKey is YQENQWDUTATXHD-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H20O2/c1-2-3-4-8-11-10(12)7-5-6-9-13-11/h6,9-12H,2-5,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol?
(2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol has a molecular weight of 184.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-pentyl-2,3,4,5-tetrahydrooxepin-3-ol is sourced from PubChem (CID 10511707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).