(4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane

C11H20O — CID 147411866

IUPAC(4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane
SMILESCCCCCC1C(C)C2C[C@@H]1O2
InChIInChI=1S/C11H20O/c1-3-4-5-6-9-8(2)10-7-11(9)12-10/h8-11H,3-7H2,1-2H3/t8?,9?,10?,11-/m0/s1
InChIKeyDQTNUZBYVJDTGD-QUBJWBRDSA-N
MW168.28 g/mol
LogP2.99
Rot. Bonds4

About (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane

(4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane (PubChem CID 147411866) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name(4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane
PubChem CID147411866
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane
SMILESCCCCCC1C(C)C2C[C@@H]1O2
InChIInChI=1S/C11H20O/c1-3-4-5-6-9-8(2)10-7-11(9)12-10/h8-11H,3-7H2,1-2H3/t8?,9?,10?,11-/m0/s1
InChIKeyDQTNUZBYVJDTGD-QUBJWBRDSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.99
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

2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
CID 22816193
1,2-dimethyl-3-pentylcyclopropane
CID 524654
1,3-dimethyl-2-pentylcyclobutane
CID 91222798
1,2-dimethyl-3-pentylcyclopropane;ethane
CID 143707793
1-heptyl-2,3,4,5-tetramethylcyclopentane
CID 59076832
1-methyl-2-pentyl-3-propylcyclopropane
CID 123315526
2-decylbicyclo[1.1.0]butane
CID 123632675
2-heptyl-4-methyloxetane
CID 174470649
3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane
CID 88774683
3,4,6-trimethyl-5-pentyloxan-2-ol
CID 59637157
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane?
The IUPAC name of (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane (CID 147411866) is (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane?
The canonical SMILES for (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane is CCCCCC1C(C)C2C[C@@H]1O2.
What is the InChIKey of (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane?
The InChIKey is DQTNUZBYVJDTGD-QUBJWBRDSA-N. The full InChI is InChI=1S/C11H20O/c1-3-4-5-6-9-8(2)10-7-11(9)12-10/h8-11H,3-7H2,1-2H3/t8?,9?,10?,11-/m0/s1.
What are the key properties of (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane?
(4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane has a molecular weight of 168.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 147411866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).