2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol

C17H33NO2 — CID 40535283

IUPAC2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol
SMILESCCCCN(CC#C[C@](C)(CC)OCCO)CCCC
InChIInChI=1S/C17H33NO2/c1-5-8-12-18(13-9-6-2)14-10-11-17(4,7-3)20-16-15-19/h19H,5-9,12-16H2,1-4H3/t17-/m0/s1
InChIKeyMTGJTIDSIODFMW-KRWDZBQOSA-N
MW283.46 g/mol
LogP3.07
Rot. Bonds11

About 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol

2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol (PubChem CID 40535283) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol
PubChem CID40535283
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol
SMILESCCCCN(CC#C[C@](C)(CC)OCCO)CCCC
InChIInChI=1S/C17H33NO2/c1-5-8-12-18(13-9-6-2)14-10-11-17(4,7-3)20-16-15-19/h19H,5-9,12-16H2,1-4H3/t17-/m0/s1
InChIKeyMTGJTIDSIODFMW-KRWDZBQOSA-N
XLogP3.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol?
The IUPAC name of 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol (CID 40535283) is 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol.
What is the SMILES notation for 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol?
The canonical SMILES for 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol is CCCCN(CC#C[C@](C)(CC)OCCO)CCCC.
What is the InChIKey of 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol?
The InChIKey is MTGJTIDSIODFMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H33NO2/c1-5-8-12-18(13-9-6-2)14-10-11-17(4,7-3)20-16-15-19/h19H,5-9,12-16H2,1-4H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol?
2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol has a molecular weight of 283.46 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-(dibutylamino)-3-methylhex-4-yn-3-yl]oxyethanol is sourced from PubChem (CID 40535283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).