[(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate

C17H28O3 — CID 139260755

IUPAC[(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](C(C)C)[C@@H](C#CCOC(=O)C(C)(C)C)OC
InChIInChI=1S/C17H28O3/c1-8-10-14(13(2)3)15(19-7)11-9-12-20-16(18)17(4,5)6/h8,13-15H,1,10,12H2,2-7H3/t14-,15-/m1/s1
InChIKeyHQGBTXAZBLDMLR-HUUCEWRRSA-N
MW280.41 g/mol
LogP3.44
Rot. Bonds6

About [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate

[(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 139260755) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate
PubChem CID139260755
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](C(C)C)[C@@H](C#CCOC(=O)C(C)(C)C)OC
InChIInChI=1S/C17H28O3/c1-8-10-14(13(2)3)15(19-7)11-9-12-20-16(18)17(4,5)6/h8,13-15H,1,10,12H2,2-7H3/t14-,15-/m1/s1
InChIKeyHQGBTXAZBLDMLR-HUUCEWRRSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate (CID 139260755) is [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate is C=CC[C@H](C(C)C)[C@@H](C#CCOC(=O)C(C)(C)C)OC.
What is the InChIKey of [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate?
The InChIKey is HQGBTXAZBLDMLR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28O3/c1-8-10-14(13(2)3)15(19-7)11-9-12-20-16(18)17(4,5)6/h8,13-15H,1,10,12H2,2-7H3/t14-,15-/m1/s1.
What are the key properties of [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate?
[(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 280.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139260755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).