(2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol

C23H44O2 — CID 134982545

IUPAC(2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol
SMILESC=C1O[C@H](C[C@@H](O)CCCCCCCCCCC)[C@H]1CCCCCC
InChIInChI=1S/C23H44O2/c1-4-6-8-10-11-12-13-14-15-17-21(24)19-23-22(20(3)25-23)18-16-9-7-5-2/h21-24H,3-19H2,1-2H3/t21-,22-,23+/m0/s1
InChIKeyALPUSHWWMNCBKR-RJGXRXQPSA-N
MW352.60 g/mol
LogP7.16
Rot. Bonds17

About (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol

(2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol (PubChem CID 134982545) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol
PubChem CID134982545
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name(2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol
SMILESC=C1O[C@H](C[C@@H](O)CCCCCCCCCCC)[C@H]1CCCCCC
InChIInChI=1S/C23H44O2/c1-4-6-8-10-11-12-13-14-15-17-21(24)19-23-22(20(3)25-23)18-16-9-7-5-2/h21-24H,3-19H2,1-2H3/t21-,22-,23+/m0/s1
InChIKeyALPUSHWWMNCBKR-RJGXRXQPSA-N
XLogP7.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol?
The IUPAC name of (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol (CID 134982545) is (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol?
The canonical SMILES for (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol is C=C1O[C@H](C[C@@H](O)CCCCCCCCCCC)[C@H]1CCCCCC.
What is the InChIKey of (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol?
The InChIKey is ALPUSHWWMNCBKR-RJGXRXQPSA-N. The full InChI is InChI=1S/C23H44O2/c1-4-6-8-10-11-12-13-14-15-17-21(24)19-23-22(20(3)25-23)18-16-9-7-5-2/h21-24H,3-19H2,1-2H3/t21-,22-,23+/m0/s1.
What are the key properties of (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol?
(2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol has a molecular weight of 352.60 g/mol, XLogP of 7.16, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,3R)-3-hexyl-4-methylideneoxetan-2-yl]tridecan-2-ol is sourced from PubChem (CID 134982545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).