(4S)-4-tert-butyloct-2-yne

C12H22 — CID 13299595

IUPAC(4S)-4-tert-butyloct-2-yne
SMILESCC#C[C@@H](CCCC)C(C)(C)C
InChIInChI=1S/C12H22/c1-6-8-10-11(9-7-2)12(3,4)5/h11H,6,8,10H2,1-5H3/t11-/m0/s1
InChIKeyOXQHOTRYURXGIU-NSHDSACASA-N
MW166.31 g/mol
LogP3.86
Rot. Bonds3

About (4S)-4-tert-butyloct-2-yne

(4S)-4-tert-butyloct-2-yne (PubChem CID 13299595) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is (4S)-4-tert-butyloct-2-yne.

Molecular Properties

Compound Name(4S)-4-tert-butyloct-2-yne
PubChem CID13299595
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name(4S)-4-tert-butyloct-2-yne
SMILESCC#C[C@@H](CCCC)C(C)(C)C
InChIInChI=1S/C12H22/c1-6-8-10-11(9-7-2)12(3,4)5/h11H,6,8,10H2,1-5H3/t11-/m0/s1
InChIKeyOXQHOTRYURXGIU-NSHDSACASA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (4S)-4-tert-butyloct-2-yne?
The IUPAC name of (4S)-4-tert-butyloct-2-yne (CID 13299595) is (4S)-4-tert-butyloct-2-yne.
What is the SMILES notation for (4S)-4-tert-butyloct-2-yne?
The canonical SMILES for (4S)-4-tert-butyloct-2-yne is CC#C[C@@H](CCCC)C(C)(C)C.
What is the InChIKey of (4S)-4-tert-butyloct-2-yne?
The InChIKey is OXQHOTRYURXGIU-NSHDSACASA-N. The full InChI is InChI=1S/C12H22/c1-6-8-10-11(9-7-2)12(3,4)5/h11H,6,8,10H2,1-5H3/t11-/m0/s1.
What are the key properties of (4S)-4-tert-butyloct-2-yne?
(4S)-4-tert-butyloct-2-yne has a molecular weight of 166.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyloct-2-yne is sourced from PubChem (CID 13299595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).