(2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate

C16H27NO3 — CID 685846

IUPAC(2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate
SMILESCC(=O)OC(C#CCN1CCOCC1)(C(C)C)C(C)C
InChIInChI=1S/C16H27NO3/c1-13(2)16(14(3)4,20-15(5)18)7-6-8-17-9-11-19-12-10-17/h13-14H,8-12H2,1-5H3
InChIKeyKBYHJYDJUAPZCE-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.94
Rot. Bonds4

About (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate

(2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate (PubChem CID 685846) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate
PubChem CID685846
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate
SMILESCC(=O)OC(C#CCN1CCOCC1)(C(C)C)C(C)C
InChIInChI=1S/C16H27NO3/c1-13(2)16(14(3)4,20-15(5)18)7-6-8-17-9-11-19-12-10-17/h13-14H,8-12H2,1-5H3
InChIKeyKBYHJYDJUAPZCE-UHFFFAOYSA-N
XLogP1.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-5-morpholin-4-ylpent-3-yn-2-yl] acetate
CID 847500
2,3-dimethyl-6-morpholin-4-ylhex-1-en-4-yn-3-ol
CID 2840553
(2R)-6-morpholin-4-ylhex-4-yn-2-ol
CID 7272443
3-acetyloxy-2-(morpholin-4-ylmethyl)butanoic acid
CID 66704647
2-methyl-6-morpholin-4-ylhex-4-yn-3-ol
CID 15356979
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
2-methyl-3-morpholin-4-ylpropanoic acid;hydrochloride
CID 6603192
[dimethyl(morpholin-4-ylmethyl)silyl] acetate
CID 69426316
[(2S)-2-hydroxy-3-morpholin-4-ylpropyl] acetate
CID 71177850
ethyl acetate;4-propylmorpholine
CID 160534633

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate?
The IUPAC name of (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate (CID 685846) is (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate.
What is the SMILES notation for (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate?
The canonical SMILES for (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate is CC(=O)OC(C#CCN1CCOCC1)(C(C)C)C(C)C.
What is the InChIKey of (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate?
The InChIKey is KBYHJYDJUAPZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-13(2)16(14(3)4,20-15(5)18)7-6-8-17-9-11-19-12-10-17/h13-14H,8-12H2,1-5H3.
What are the key properties of (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate?
(2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate has a molecular weight of 281.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-morpholin-4-yl-3-propan-2-ylhex-4-yn-3-yl) acetate is sourced from PubChem (CID 685846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).