(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene

C16H22 — CID 118730784

IUPAC(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene
SMILESC#CC1=CC[C@]2(CC1)C(=C)CC[C@H]2C(C)C
InChIInChI=1S/C16H22/c1-5-14-8-10-16(11-9-14)13(4)6-7-15(16)12(2)3/h1,8,12,15H,4,6-7,9-11H2,2-3H3/t15-,16-/m0/s1
InChIKeyFXOYHVUXVVHLIO-HOTGVXAUSA-N
MW214.35 g/mol
LogP4.34
Rot. Bonds1

About (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene

(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene (PubChem CID 118730784) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene.

Molecular Properties

Compound Name(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene
PubChem CID118730784
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene
SMILESC#CC1=CC[C@]2(CC1)C(=C)CC[C@H]2C(C)C
InChIInChI=1S/C16H22/c1-5-14-8-10-16(11-9-14)13(4)6-7-15(16)12(2)3/h1,8,12,15H,4,6-7,9-11H2,2-3H3/t15-,16-/m0/s1
InChIKeyFXOYHVUXVVHLIO-HOTGVXAUSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene?
The IUPAC name of (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene (CID 118730784) is (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene.
What is the SMILES notation for (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene?
The canonical SMILES for (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene is C#CC1=CC[C@]2(CC1)C(=C)CC[C@H]2C(C)C.
What is the InChIKey of (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene?
The InChIKey is FXOYHVUXVVHLIO-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22/c1-5-14-8-10-16(11-9-14)13(4)6-7-15(16)12(2)3/h1,8,12,15H,4,6-7,9-11H2,2-3H3/t15-,16-/m0/s1.
What are the key properties of (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene?
(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene has a molecular weight of 214.35 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene is sourced from PubChem (CID 118730784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).