(2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine

C15H28O — CID 11009621

IUPAC(2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine
SMILESCCCCCC[C@H]1CC=CC[C@@H](CCC)O1
InChIInChI=1S/C15H28O/c1-3-5-6-7-11-15-13-9-8-12-14(16-15)10-4-2/h8-9,14-15H,3-7,10-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyUSICRFQPQJRPSW-CABCVRRESA-N
MW224.39 g/mol
LogP4.86
Rot. Bonds7

About (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine

(2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine (PubChem CID 11009621) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name(2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine
PubChem CID11009621
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine
SMILESCCCCCC[C@H]1CC=CC[C@@H](CCC)O1
InChIInChI=1S/C15H28O/c1-3-5-6-7-11-15-13-9-8-12-14(16-15)10-4-2/h8-9,14-15H,3-7,10-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyUSICRFQPQJRPSW-CABCVRRESA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
2-decyl-3,6-dihydro-2H-oxepin-7-one
CID 91350217
4-hexylcyclopentene
CID 10487053
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
2-hexadecyloxirane;tetradecane
CID 174899291
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-heptyl-4-methyloxetane
CID 174470649

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine?
The IUPAC name of (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine (CID 11009621) is (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine is CCCCCC[C@H]1CC=CC[C@@H](CCC)O1.
What is the InChIKey of (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine?
The InChIKey is USICRFQPQJRPSW-CABCVRRESA-N. The full InChI is InChI=1S/C15H28O/c1-3-5-6-7-11-15-13-9-8-12-14(16-15)10-4-2/h8-9,14-15H,3-7,10-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine?
(2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine has a molecular weight of 224.39 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 11009621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).