(2R,3S)-2-octyl-3-pentyloxane

C18H36O — CID 20849211

IUPAC(2R,3S)-2-octyl-3-pentyloxane
SMILESCCCCCCCC[C@H]1OCCC[C@@H]1CCCCC
InChIInChI=1S/C18H36O/c1-3-5-7-8-9-11-15-18-17(13-10-6-4-2)14-12-16-19-18/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyDGLFELXPDOVKHS-ZWKOTPCHSA-N
MW268.48 g/mol
LogP6.11
Rot. Bonds11

About (2R,3S)-2-octyl-3-pentyloxane

(2R,3S)-2-octyl-3-pentyloxane (PubChem CID 20849211) has the molecular formula C18H36O and a molecular weight of 268.48 g/mol. Its IUPAC name is (2R,3S)-2-octyl-3-pentyloxane.

Molecular Properties

Compound Name(2R,3S)-2-octyl-3-pentyloxane
PubChem CID20849211
Molecular FormulaC18H36O
Molecular Weight268.48 g/mol
Exact Mass268.28
IUPAC Name(2R,3S)-2-octyl-3-pentyloxane
SMILESCCCCCCCC[C@H]1OCCC[C@@H]1CCCCC
InChIInChI=1S/C18H36O/c1-3-5-7-8-9-11-15-18-17(13-10-6-4-2)14-12-16-19-18/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyDGLFELXPDOVKHS-ZWKOTPCHSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.48
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hexyloxan-3-yl)-N-methylmethanamine
CID 79365540
(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane
CID 101459503
3-(chloromethyl)-2-hexyloxolane
CID 79373695
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
2-tetradecyloxolane
CID 10683364
(5S,6R)-5-heptyl-6-octyloxan-2-ol
CID 23401616
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
6-(3-decyl-1,4-dioxan-2-yl)hexan-1-ol
CID 67872617
4-amino-2-tetradecyloxolan-3-ol
CID 20764167
2-hexyloxolane;oxolane
CID 173130151

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-octyl-3-pentyloxane?
The IUPAC name of (2R,3S)-2-octyl-3-pentyloxane (CID 20849211) is (2R,3S)-2-octyl-3-pentyloxane.
What is the SMILES notation for (2R,3S)-2-octyl-3-pentyloxane?
The canonical SMILES for (2R,3S)-2-octyl-3-pentyloxane is CCCCCCCC[C@H]1OCCC[C@@H]1CCCCC.
What is the InChIKey of (2R,3S)-2-octyl-3-pentyloxane?
The InChIKey is DGLFELXPDOVKHS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H36O/c1-3-5-7-8-9-11-15-18-17(13-10-6-4-2)14-12-16-19-18/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-2-octyl-3-pentyloxane?
(2R,3S)-2-octyl-3-pentyloxane has a molecular weight of 268.48 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-octyl-3-pentyloxane is sourced from PubChem (CID 20849211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).