1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol

C12H22O2 — CID 138974803

IUPAC1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol
SMILESC=C[C@H]1O[C@@H](C)C1C(O)CCCCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10(13)12-9(3)14-11(12)5-2/h5,9-13H,2,4,6-8H2,1,3H3/t9-,10?,11+,12?/m0/s1
InChIKeyFXZNRSSIFSODFG-UZEXVOJHSA-N
MW198.31 g/mol
LogP2.52
Rot. Bonds6

About 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol

1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol (PubChem CID 138974803) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol.

Molecular Properties

Compound Name1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol
PubChem CID138974803
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol
SMILESC=C[C@H]1O[C@@H](C)C1C(O)CCCCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10(13)12-9(3)14-11(12)5-2/h5,9-13H,2,4,6-8H2,1,3H3/t9-,10?,11+,12?/m0/s1
InChIKeyFXZNRSSIFSODFG-UZEXVOJHSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol?
The IUPAC name of 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol (CID 138974803) is 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol.
What is the SMILES notation for 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol?
The canonical SMILES for 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol is C=C[C@H]1O[C@@H](C)C1C(O)CCCCC.
What is the InChIKey of 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol?
The InChIKey is FXZNRSSIFSODFG-UZEXVOJHSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-10(13)12-9(3)14-11(12)5-2/h5,9-13H,2,4,6-8H2,1,3H3/t9-,10?,11+,12?/m0/s1.
What are the key properties of 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol?
1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-ethenyl-4-methyloxetan-3-yl]hexan-1-ol is sourced from PubChem (CID 138974803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).