1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane

C21H32 — CID 102381381

IUPAC1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane
SMILESCCCCC#C/C(=C\C12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C21H32/c1-4-5-6-7-8-20(16(2)3)15-21-12-17-9-18(13-21)11-19(10-17)14-21/h15-19H,4-6,9-14H2,1-3H3/b20-15+
InChIKeyJSNURZIEUATRLC-HMMYKYKNSA-N
MW284.49 g/mol
LogP5.98
Rot. Bonds4

About 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane

1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane (PubChem CID 102381381) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane.

Molecular Properties

Compound Name1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane
PubChem CID102381381
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane
SMILESCCCCC#C/C(=C\C12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C21H32/c1-4-5-6-7-8-20(16(2)3)15-21-12-17-9-18(13-21)11-19(10-17)14-21/h15-19H,4-6,9-14H2,1-3H3/b20-15+
InChIKeyJSNURZIEUATRLC-HMMYKYKNSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane?
The IUPAC name of 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane (CID 102381381) is 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane.
What is the SMILES notation for 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane?
The canonical SMILES for 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane is CCCCC#C/C(=C\C12CC3CC(CC(C3)C1)C2)C(C)C.
What is the InChIKey of 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane?
The InChIKey is JSNURZIEUATRLC-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H32/c1-4-5-6-7-8-20(16(2)3)15-21-12-17-9-18(13-21)11-19(10-17)14-21/h15-19H,4-6,9-14H2,1-3H3/b20-15+.
What are the key properties of 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane?
1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane has a molecular weight of 284.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-propan-2-yloct-1-en-3-ynyl]adamantane is sourced from PubChem (CID 102381381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).