(2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane

C9H14O — CID 45079309

IUPAC(2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane
SMILESCC#C[C@@]1(C)O[C@@H](C)[C@H]1C
InChIInChI=1S/C9H14O/c1-5-6-9(4)7(2)8(3)10-9/h7-8H,1-4H3/t7-,8+,9-/m1/s1
InChIKeyWHRDFQHSRRKTJY-HRDYMLBCSA-N
MW138.21 g/mol
LogP1.82
Rot. Bonds

About (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane

(2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane (PubChem CID 45079309) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane.

Molecular Properties

Compound Name(2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane
PubChem CID45079309
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane
SMILESCC#C[C@@]1(C)O[C@@H](C)[C@H]1C
InChIInChI=1S/C9H14O/c1-5-6-9(4)7(2)8(3)10-9/h7-8H,1-4H3/t7-,8+,9-/m1/s1
InChIKeyWHRDFQHSRRKTJY-HRDYMLBCSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane?
The IUPAC name of (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane (CID 45079309) is (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane.
What is the SMILES notation for (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane?
The canonical SMILES for (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane is CC#C[C@@]1(C)O[C@@H](C)[C@H]1C.
What is the InChIKey of (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane?
The InChIKey is WHRDFQHSRRKTJY-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H14O/c1-5-6-9(4)7(2)8(3)10-9/h7-8H,1-4H3/t7-,8+,9-/m1/s1.
What are the key properties of (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane?
(2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane has a molecular weight of 138.21 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2,3,4-trimethyl-2-prop-1-ynyloxetane is sourced from PubChem (CID 45079309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).