(2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane

C14H28O2 — CID 101186418

IUPAC(2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane
SMILESCCCCCC[C@H]1CCC[C@H](C)[C@H](OC)O1
InChIInChI=1S/C14H28O2/c1-4-5-6-7-10-13-11-8-9-12(2)14(15-3)16-13/h12-14H,4-11H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyUUUBPGYCESLNRB-MELADBBJSA-N
MW228.38 g/mol
LogP4.13
Rot. Bonds6

About (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane

(2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane (PubChem CID 101186418) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane.

Molecular Properties

Compound Name(2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane
PubChem CID101186418
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane
SMILESCCCCCC[C@H]1CCC[C@H](C)[C@H](OC)O1
InChIInChI=1S/C14H28O2/c1-4-5-6-7-10-13-11-8-9-12(2)14(15-3)16-13/h12-14H,4-11H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyUUUBPGYCESLNRB-MELADBBJSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
2-methyl-5-octadecyloxolane
CID 167511066
(2R,6R)-6-butyloxan-2-ol
CID 130757753
2-tetradecyloxolane
CID 10683364
heptane;methoxymethane;methylcyclobutane
CID 168881474
heptane;methoxycyclopentane
CID 131735357
(2R,6S)-2-hex-1-en-2-yloxy-6-hexyloxane
CID 10778341
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
2-heptyl-4-methyloxetane
CID 174470649
[(2S,5R)-5-decyloxolan-2-yl]methanol
CID 42627830
[(2S,5R)-5-heptadecyloxolan-2-yl]methanol
CID 57189033

Frequently Asked Questions

What is the IUPAC name of (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane?
The IUPAC name of (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane (CID 101186418) is (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane.
What is the SMILES notation for (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane?
The canonical SMILES for (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane is CCCCCC[C@H]1CCC[C@H](C)[C@H](OC)O1.
What is the InChIKey of (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane?
The InChIKey is UUUBPGYCESLNRB-MELADBBJSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-6-7-10-13-11-8-9-12(2)14(15-3)16-13/h12-14H,4-11H2,1-3H3/t12-,13-,14+/m0/s1.
What are the key properties of (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane?
(2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane has a molecular weight of 228.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,7S)-7-hexyl-2-methoxy-3-methyloxepane is sourced from PubChem (CID 101186418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).